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

C23H21ClN4O4 — CID 23917069

IUPAC4-(2-chloro-5-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(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-17-4-3-5-18(29)22(17)21(20)15-11-14(28(31)32)6-7-16(15)24/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30)
InChIKeyOTBOUKXHUAJSOI-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.56
Rot. Bonds4

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

4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 23917069) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
PubChem CID23917069
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Name4-(2-chloro-5-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(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1
InChIInChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-17-4-3-5-18(29)22(17)21(20)15-11-14(28(31)32)6-7-16(15)24/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30)
InChIKeyOTBOUKXHUAJSOI-UHFFFAOYSA-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

N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 4989523
(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
(4R)-2-methyl-4-(2-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022510
(4R)-2,7,7-trimethyl-N-(4-methyl-2-pyridinyl)-4-(4-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 92848339
(4S)-4-(4-fluorophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 92539544
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 23804087
2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 2893532
(4R)-4-(2,3-dimethoxyphenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1022639
4-[4-(dimethylamino)phenyl]-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 22330232
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-(3-bromophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1341274
(4R)-N-(5-bromo-2-pyridinyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 1348842

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The IUPAC name of 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) is 4-(2-chloro-5-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 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The canonical SMILES for 4-(2-chloro-5-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(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
The InChIKey is OTBOUKXHUAJSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-12-8-9-25-19(10-12)27-23(30)20-13(2)26-17-4-3-5-18(29)22(17)21(20)15-11-14(28(31)32)6-7-16(15)24/h6-11,21,26H,3-5H2,1-2H3,(H,25,27,30).
What are the key properties of 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?
4-(2-chloro-5-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 4-(2-chloro-5-nitrophenyl)-2-methyl-N-(4-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 23917069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).