(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

C29H28ClN3O2 — CID 41090197

IUPAC(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)c(C)c1
InChIInChI=1S/C29H28ClN3O2/c1-18-10-12-24(19(2)15-18)31-28(34)21-9-6-14-33(17-21)27-26(20-7-4-3-5-8-20)23-16-22(30)11-13-25(23)32-29(27)35/h3-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-2H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyAKIGDDHCLBBMMU-NRFANRHFSA-N
MW486.02 g/mol
LogP6.32
Rot. Bonds4

About (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide

(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide (PubChem CID 41090197) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
PubChem CID41090197
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)c(C)c1
InChIInChI=1S/C29H28ClN3O2/c1-18-10-12-24(19(2)15-18)31-28(34)21-9-6-14-33(17-21)27-26(20-7-4-3-5-8-20)23-16-22(30)11-13-25(23)32-29(27)35/h3-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-2H3,(H,31,34)(H,32,35)/t21-/m0/s1
InChIKeyAKIGDDHCLBBMMU-NRFANRHFSA-N
XLogP6.32
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide (CID 41090197) is (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C2)c(C)c1.
What is the InChIKey of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
The InChIKey is AKIGDDHCLBBMMU-NRFANRHFSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c1-18-10-12-24(19(2)15-18)31-28(34)21-9-6-14-33(17-21)27-26(20-7-4-3-5-8-20)23-16-22(30)11-13-25(23)32-29(27)35/h3-5,7-8,10-13,15-16,21H,6,9,14,17H2,1-2H3,(H,31,34)(H,32,35)/t21-/m0/s1.
What are the key properties of (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide?
(3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide has a molecular weight of 486.02 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N-(2,4-dimethylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 41090197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).