3-N-Methylspiperone
PubChem CID
119146
Structure
Molecular Formula
Synonyms
- 3-N-Methylspiperone
- N-Methylspiperone
- N-Methylspiroperidol
- 87539-19-3
- Mespiperone
Molecular Weight
409.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-08-08
- Modify:2025-02-01
Description
N-Methylspiperone is an aromatic ketone.
Chemical Structure Depiction
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C24H28FN3O2/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19/h2-4,6-7,9-12H,5,8,13-18H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QHJLPOSPWKZACG-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C24H28FN3O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
- 3-N-methylspiperone
- N-methylspiroperidol
- 3-N-Methylspiperone
- N-Methylspiperone
- N-Methylspiroperidol
- 87539-19-3
- Mespiperone
- 8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
- 5U54JM2T8G
- CHEMBL267932
- 1,3,8-Triazaspiro(4.5)decan-4-one, 8-(4-(4-fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-
- 8-(4-(4-Fluorophenyl)-4-oxobutyl)-3-methyl-1-phenyl-1,3,8-triazaspiro(4.5)decan-4-one
- 8-[4-(4-fluorophenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
- [3H]methylspiperone
- [3H]N-methylspiperone
- NMSP
- UNII-5U54JM2T8G
- GTPL196
- SCHEMBL1901596
- DTXSID70236379
- CHEBI:188895
- BDBM50004813
- PDSP1_000043
- PDSP2_000043
- NCGC00485045-01
- Q10859672
- 8-[4-(4-luorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
- 8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
- 8-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-3-methyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one (N-methylspiperone,NMSP)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
409.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
3.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
409.21655531 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
409.21655531 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
43.9 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
30
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
606
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Hydrochloride: Light yellow solid; [Sigma-Aldrich MSDS]
Other Uses -> Biochemical Research
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Connectivity Count
Same Parent, Connectivity Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Dopamine Agonists
Drugs that bind to and activate dopamine receptors. (See all compounds classified as Dopamine Agonists.)
3-N-Methylspiperone hydrochloride: May cause irritation; [Sigma-Aldrich MSDS]
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QHJLPOSPWKZACG-UHFFFAOYSA-N
- CAS Common ChemistryLICENSEThe data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc/4.0/N-Methylspiroperidolhttps://commonchemistry.cas.org/detail?cas_rn=87539-19-3
- ChemIDplus3-N-Methylspiperonehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0087539193ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox3-N-Methylspiperonehttps://comptox.epa.gov/dashboard/DTXSID70236379CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- FDA Global Substance Registration System (GSRS)LICENSEUnless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.https://www.fda.gov/about-fda/about-website/website-policies#linking
- ChEBIN-Methylspiperonehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:188895
- ChEMBLLICENSEAccess to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).http://www.ebi.ac.uk/Information/termsofuse.htmlChEMBL Protein Target Treehttps://www.ebi.ac.uk/chembl/g/#browse/targets
- Comparative Toxicogenomics Database (CTD)LICENSEIt is to be used only for research and educational purposes. Any reproduction or use for commercial purpose is prohibited without the prior express written permission of NC State University.http://ctdbase.org/about/legal.jsp3-N-methylspiperonehttps://ctdbase.org/detail.go?type=chem&acc=C039167
- Drug Gene Interaction database (DGIdb)LICENSEThe data used in DGIdb is all open access and where possible made available as raw data dumps in the downloads section.http://www.dgidb.org/downloads2-(3-IODOPHENYL)HISTAMINEhttps://www.dgidb.org/drugs/iuphar.ligand:1196COMPOUND 17D [PMID: 23099093]https://www.dgidb.org/drugs/iuphar.ligand:8196
- IUPHAR/BPS Guide to PHARMACOLOGYLICENSEThe Guide to PHARMACOLOGY database is licensed under the Open Data Commons Open Database License (ODbL) https://opendatacommons.org/licenses/odbl/. Its contents are licensed under a Creative Commons Attribution-ShareAlike 4.0 International License (http://creativecommons.org/licenses/by-sa/4.0/)https://www.guidetopharmacology.org/about.jsp#license[<sup>3</sup>H]<i>N</i>-methylspiperonehttps://www.guidetopharmacology.org/GRAC/LigandDisplayForward?ligandId=196Guide to Pharmacology Target Classificationhttps://www.guidetopharmacology.org/targets.jsp
- Therapeutic Target Database (TTD)[3H]N-methylspiperonehttps://idrblab.net/ttd/data/drug/details/D0T3IH
- Haz-Map, Information on Hazardous Chemicals and Occupational DiseasesLICENSECopyright (c) 2022 Haz-Map(R). All rights reserved. Unless otherwise indicated, all materials from Haz-Map are copyrighted by Haz-Map(R). No part of these materials, either text or image may be used for any purpose other than for personal use. Therefore, reproduction, modification, storage in a retrieval system or retransmission, in any form or by any means, electronic, mechanical or otherwise, for reasons other than personal use, is strictly prohibited without prior written permission.https://haz-map.com/About3-N-Methylspiperonehttps://haz-map.com/Agents/11571
- Human Metabolome Database (HMDB)LICENSEHMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.http://www.hmdb.ca/citing3-N-Methylspiperonehttp://www.hmdb.ca/metabolites/HMDB0245942
- Japan Chemical Substance Dictionary (Nikkaji)
- Metabolomics Workbench
- Nature Chemical Biology
- PharosLICENSEData accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.https://pharos.nih.gov/aboutN-methylspiperonehttps://pharos.nih.gov/ligands/293S1CUMRK74
- SpectraBase8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-onehttps://spectrabase.com/spectrum/4Swq3MBFuf9
- Springer Nature
- WikidataN-Methylspiperonehttps://www.wikidata.org/wiki/Q10859672
- WikipediaN-Methylspiperonehttps://en.wikipedia.org/wiki/N-Methylspiperone
- PubChemPFAS and Fluorinated Compounds in PubChemhttps://gitlab.com/uniluxembourg/lcsb/eci/pubchem-docs/-/raw/main/pfas-tree/PFAS_Tree.pdf?inline=false
- Medical Subject Headings (MeSH)LICENSEWorks produced by the U.S. government are not subject to copyright protection in the United States. Any such works found on National Library of Medicine (NLM) Web sites may be freely used or reproduced without permission in the U.S.https://www.nlm.nih.gov/copyright.html3-N-methylspiperonehttps://www.ncbi.nlm.nih.gov/mesh/67039167Dopamine Agonistshttps://www.ncbi.nlm.nih.gov/mesh/68018491
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 404077575https://pubchem.ncbi.nlm.nih.gov/substance/404077575
CONTENTS