(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C25H26ClN3O2 — CID 1348953

IUPAC(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26ClN3O2/c1-14-9-10-20(27-13-14)29-24(31)21-15(2)28-18-11-25(3,4)12-19(30)23(18)22(21)16-7-5-6-8-17(16)26/h5-10,13,22,28H,11-12H2,1-4H3,(H,27,29,31)/t22-/m1/s1
InChIKeyUDMMNQOSUANUMY-JOCHJYFZSA-N
MW435.96 g/mol
LogP5.29
Rot. Bonds3

About (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 1348953) has the molecular formula C25H26ClN3O2 and a molecular weight of 435.96 g/mol. Its IUPAC name is (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID1348953
Molecular FormulaC25H26ClN3O2
Molecular Weight435.96 g/mol
Exact Mass435.17
IUPAC Name(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H26ClN3O2/c1-14-9-10-20(27-13-14)29-24(31)21-15(2)28-18-11-25(3,4)12-19(30)23(18)22(21)16-7-5-6-8-17(16)26/h5-10,13,22,28H,11-12H2,1-4H3,(H,27,29,31)/t22-/m1/s1
InChIKeyUDMMNQOSUANUMY-JOCHJYFZSA-N
XLogP5.29
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.96
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,7,7-trimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2908392
(4R)-4-(4-ethoxyphenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848385
(4S)-4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92644546
(4R)-N-(1,3-benzothiazol-2-yl)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022504
(4R,7R)-2,7-dimethyl-4-(2-methylphenyl)-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51650072
4-(2,3-dichlorophenyl)-2,7,7-trimethyl-N-(1,2-oxazol-3-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 152769614
2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2894415
(4S)-2,7,7-trimethyl-4-(2-methylphenyl)-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1349185
(4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1022543
4-(2-methoxyphenyl)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 15992845
(4R)-4-[3-[(4-bromo-2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 99657056
cyclopentyl (4R)-4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099665

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 1348953) is (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2Cl)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is UDMMNQOSUANUMY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26ClN3O2/c1-14-9-10-20(27-13-14)29-24(31)21-15(2)28-18-11-25(3,4)12-19(30)23(18)22(21)16-7-5-6-8-17(16)26/h5-10,13,22,28H,11-12H2,1-4H3,(H,27,29,31)/t22-/m1/s1.
What are the key properties of (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
(4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 435.96 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-chlorophenyl)-2,7,7-trimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 1348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).