2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

C32H32N4O3 — CID 170174007

IUPAC2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3CCC(C#N)(c4ccccc4)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C32H32N4O3/c1-21-17-26(23(3)34-27-12-8-7-11-25(27)31(38)39)29-18-28(22(2)30(37)36(29)19-21)35-15-13-32(20-33,14-16-35)24-9-5-4-6-10-24/h4-12,17-19,23,34H,13-16H2,1-3H3,(H,38,39)/t23-/m1/s1
InChIKeyHWDWSFYBSBUNAM-HSZRJFAPSA-N
MW520.63 g/mol
LogP5.85
Rot. Bonds6

About 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid

2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (PubChem CID 170174007) has the molecular formula C32H32N4O3 and a molecular weight of 520.63 g/mol. Its IUPAC name is 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
PubChem CID170174007
Molecular FormulaC32H32N4O3
Molecular Weight520.63 g/mol
Exact Mass520.25
IUPAC Name2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
SMILESCc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3CCC(C#N)(c4ccccc4)CC3)c(C)c(=O)n2c1
InChIInChI=1S/C32H32N4O3/c1-21-17-26(23(3)34-27-12-8-7-11-25(27)31(38)39)29-18-28(22(2)30(37)36(29)19-21)35-15-13-32(20-33,14-16-35)24-9-5-4-6-10-24/h4-12,17-19,23,34H,13-16H2,1-3H3,(H,38,39)/t23-/m1/s1
InChIKeyHWDWSFYBSBUNAM-HSZRJFAPSA-N
XLogP5.85
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[(1S)-1-[8-(4,4-difluoropiperidin-1-yl)-3-fluoro-7-methyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid
CID 170173718
2-[1-[2-[4-(2-cyanophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 174211328
2-[[(1R)-1-[2-(azepan-1-yl)-3-cyano-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170970954
2-[[(1R)-1-[3,7-dimethyl-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971634
2-[[(1R)-1-[3-cyano-2-(8,8-difluoro-6-azaspiro[2.5]octan-6-yl)-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971395
2-[1-[2-(7,7-difluoro-5-azaspiro[2.4]heptan-5-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971208
2-[1-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971572
2-[[amino-[2-(4-cyano-4-phenylpiperidin-1-yl)-6-methyl-4-oxochromen-8-yl]methyl]amino]benzoic acid
CID 156876429
2-[[(1R)-1-[2-[4-(1-cyanocyclopropyl)phenyl]-6-methyl-4-oxochromen-8-yl]ethyl]amino]benzoic acid
CID 166589422
2-[[(1R)-1-[2-[4-(2-fluorophenyl)piperazin-1-yl]-3,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971036
2-[1-[3-cyano-2-[4-(4-cyano-2-methylphenyl)piperazin-1-yl]-7-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]ethylamino]benzoic acid
CID 170971412
2-[[(1R)-1-[3,7-dimethyl-4-oxo-2-(4-phenylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-9-yl]ethyl]amino]benzoic acid
CID 170971405

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The IUPAC name of 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid (CID 170174007) is 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The canonical SMILES for 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2cc(N3CCC(C#N)(c4ccccc4)CC3)c(C)c(=O)n2c1.
What is the InChIKey of 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
The InChIKey is HWDWSFYBSBUNAM-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H32N4O3/c1-21-17-26(23(3)34-27-12-8-7-11-25(27)31(38)39)29-18-28(22(2)30(37)36(29)19-21)35-15-13-32(20-33,14-16-35)24-9-5-4-6-10-24/h4-12,17-19,23,34H,13-16H2,1-3H3,(H,38,39)/t23-/m1/s1.
What are the key properties of 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid?
2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-[8-(4-cyano-4-phenylpiperidin-1-yl)-3,7-dimethyl-6-oxoquinolizin-1-yl]ethyl]amino]benzoic acid is sourced from PubChem (CID 170174007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).