(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C23H22ClN3O2 — CID 51408269

IUPAC(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1
InChIInChI=1S/C23H22ClN3O2/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(24)9-7-15)20(14(2)26-17)23(29)27-19-5-3-4-10-25-19/h3-10,13,21,26H,11-12H2,1-2H3,(H,25,27,29)/t13-,21+/m0/s1
InChIKeySCMBWRFDBGRFCN-YEJXKQKISA-N
MW407.90 g/mol
LogP4.59
Rot. Bonds3

About (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 51408269) has the molecular formula C23H22ClN3O2 and a molecular weight of 407.90 g/mol. Its IUPAC name is (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID51408269
Molecular FormulaC23H22ClN3O2
Molecular Weight407.90 g/mol
Exact Mass407.14
IUPAC Name(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1
InChIInChI=1S/C23H22ClN3O2/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(24)9-7-15)20(14(2)26-17)23(29)27-19-5-3-4-10-25-19/h3-10,13,21,26H,11-12H2,1-2H3,(H,25,27,29)/t13-,21+/m0/s1
InChIKeySCMBWRFDBGRFCN-YEJXKQKISA-N
XLogP4.59
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,7R)-2,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408266
(4S,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51403018
(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408272
(4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230529
(4S,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408244
(4R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408287
4-(4-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 6496008
(4R,7S)-4-(4-bromophenyl)-2,7-dimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51421332
(4R,7R)-4-[4-(dimethylamino)phenyl]-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588260
(4R,7R)-4-(4-fluorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 28588090
4-(4-methoxyphenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3555878
(4S,7R)-4-(2-chlorophenyl)-7-(furan-2-yl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51419276

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 51408269) is (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(Cl)cc2)C2=C(C[C@H](C)CC2=O)N1.
What is the InChIKey of (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is SCMBWRFDBGRFCN-YEJXKQKISA-N. The full InChI is InChI=1S/C23H22ClN3O2/c1-13-11-17-22(18(28)12-13)21(15-6-8-16(24)9-7-15)20(14(2)26-17)23(29)27-19-5-3-4-10-25-19/h3-10,13,21,26H,11-12H2,1-2H3,(H,25,27,29)/t13-,21+/m0/s1.
What are the key properties of (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 407.90 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-4-(4-chlorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 51408269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).