O-Desmethyl ranolazine
PubChem CID
46781189
Structure
Molecular Formula
Synonyms
- Desmethyl Ranolazine
- 172430-45-4
- o-Desmethyl ranolazine
- CVT-2514
- UNII-0G2S752Q5J
Molecular Weight
413.5 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2010-07-26
- Modify:2025-01-04
Chemical Structure Depiction
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C23H31N3O4/c1-17-6-5-7-18(2)23(17)24-22(29)15-26-12-10-25(11-13-26)14-19(27)16-30-21-9-4-3-8-20(21)28/h3-9,19,27-28H,10-16H2,1-2H3,(H,24,29)
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
JQTKNELUBGGUKI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C23H31N3O4
Computed by PubChem 2.2 (PubChem release 2021.10.14)
172430-45-4
- Desmethyl Ranolazine
- 172430-45-4
- o-Desmethyl ranolazine
- CVT-2514
- UNII-0G2S752Q5J
- 1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]-
- RS-88390
- 0G2S752Q5J
- 1-Piperazineacetamide, N-(2,6-dimethylphenyl)-4-(2-hydroxy-3-(2-hydroxyphenoxy)propyl)-
- N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl]acetamide
- N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]-
- N-(2,6-DIMETHYLPHENYL)-2-{4-[2-HYDROXY-3-(2-HYDROXYPHENOXY)PROPYL]PIPERAZIN-1-YL}ACETAMIDE
- RS 88390
- RANOLAZINE_met012
- 1-Piperazineacetamide,N-(2,6-dimethylphenyl)-4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]-
- SCHEMBL17640674
- DTXSID20675815
- AKOS015842498
- N-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]-1-piperazinyl}acetamide
- O-Desmethylranolazine (RS-88390, CVT-2514)
- J-010819
- Q27236730
- N-(2,6-Dimethylphenyl)-4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]- 1-piperazineacetamide
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
413.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
413.23145648 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
413.23145648 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
85.3 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
517
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
1
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)
198.26 Ų [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Ross et al. JASMS 2022; 33; 1061-1072. DOI:10.1021/jasms.2c00111
Pharmaceuticals -> Metabolite of Ranolazine
S113 | SWISSPHARMA24 | 2024 Swiss Pharmaceutical List with Metabolites | DOI:10.5281/zenodo.10501043
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 Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
- CCSbaseCCSbase Classificationhttps://ccsbase.net/
- ChemIDplusO-Desmethyl ranolazinehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0172430454ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSToxN-(2,6-Dimethylphenyl)-2-{4-[2-hydroxy-3-(2-hydroxyphenoxy)propyl]piperazin-1-yl}acetamidehttps://comptox.epa.gov/dashboard/DTXSID20675815CompTox 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#linkingO-DESMETHYL RANOLAZINEhttps://gsrs.ncats.nih.gov/ginas/app/beta/substances/0G2S752Q5J
- 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/citingo-Desmethyl ranolazinehttp://www.hmdb.ca/metabolites/HMDB0244785
- Japan Chemical Substance Dictionary (Nikkaji)
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/O-Desmethylranolazine (RS-88390, CVT-2514)NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- WikidataO-desmethyl ranolazinehttps://www.wikidata.org/wiki/Q27236730
- PubChem
CONTENTS