(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C23H21ClN4O4 — CID 92848355

IUPAC(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-16-4-3-5-18(29)22(16)21(20)14-6-7-15(24)17(11-14)28(31)32/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30)/t21-/m1/s1
InChIKeySGNLVSDSBAOWDM-OAQYLSRUSA-N
MW452.90 g/mol
LogP4.56
Rot. Bonds4

About (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92848355) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID92848355
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-16-4-3-5-18(29)22(16)21(20)14-6-7-15(24)17(11-14)28(31)32/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30)/t21-/m1/s1
InChIKeySGNLVSDSBAOWDM-OAQYLSRUSA-N
XLogP4.56
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23917069
(4S)-4-(4-fluorophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92539544
4-[4-(dimethylamino)phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 22330232
(4R)-4-(3-bromophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1341274
4-(4-chloro-3-nitrophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2893322
ethyl (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 94842089
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848339
(4R)-2-methyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022510
2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2893532
4-(5-bromothiophen-2-yl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3304695
(4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1230529
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 3302825

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92848355) is (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.
What is the SMILES notation for (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1.
What is the InChIKey of (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is SGNLVSDSBAOWDM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-16-4-3-5-18(29)22(16)21(20)14-6-7-15(24)17(11-14)28(31)32/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30)/t21-/m1/s1.
What are the key properties of (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
(4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 452.90 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-chloro-3-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92848355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).