US9150566, Ref. 2
PubChem CID
89560421
Structure
Molecular Formula
Synonyms
- CHEMBL3917550
- SCHEMBL14940318
- BDBM183962
- US9150566, Ref. 2
Molecular Weight
413.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
- Create:2015-02-13
- Modify:2024-12-28
Chemical Structure Depiction
[5-methyl-2-(triazol-2-yl)phenyl]-[(2S)-2-[[3-(triazol-2-yl)phenyl]methyl]pyrrolidin-1-yl]methanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
InChI=1S/C23H23N7O/c1-17-7-8-22(30-26-11-12-27-30)21(14-17)23(31)28-13-3-6-19(28)15-18-4-2-5-20(16-18)29-24-9-10-25-29/h2,4-5,7-12,14,16,19H,3,6,13,15H2,1H3/t19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
PQIZGRDRKSOBSA-IBGZPJMESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3CCC[C@H]3CC4=CC(=CC=C4)N5N=CC=N5
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C23H23N7O
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
413.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
413.19640838 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
413.19640838 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
81.7Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
607
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2019.01.04)
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
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=PQIZGRDRKSOBSA-IBGZPJMESA-N
- 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.html
- 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/aboutUS9150566, Ref. 2https://pharos.nih.gov/ligands/HCDKLFL7BHZW
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 394183210https://pubchem.ncbi.nlm.nih.gov/substance/394183210
CONTENTS