(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

C21H20ClN3O6 — CID 55535530

IUPAC(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Oc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H20ClN3O6/c1-11(2)19(24-20(27)13-3-6-15(22)17(10-13)25(29)30)21(28)31-14-5-7-16-12(9-14)4-8-18(26)23-16/h3,5-7,9-11,19H,4,8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKQPALJNRSZYVAU-UHFFFAOYSA-N
MW445.86 g/mol
LogP3.49
Rot. Bonds6

About (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (PubChem CID 55535530) has the molecular formula C21H20ClN3O6 and a molecular weight of 445.86 g/mol. Its IUPAC name is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
PubChem CID55535530
Molecular FormulaC21H20ClN3O6
Molecular Weight445.86 g/mol
Exact Mass445.10
IUPAC Name(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Oc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C21H20ClN3O6/c1-11(2)19(24-20(27)13-3-6-15(22)17(10-13)25(29)30)21(28)31-14-5-7-16-12(9-14)4-8-18(26)23-16/h3,5-7,9-11,19H,4,8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyKQPALJNRSZYVAU-UHFFFAOYSA-N
XLogP3.49
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.86
LogP ≤ 53.49
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-amino-2-oxoethyl) (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571686
[(1R)-1-cyanoethyl] (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 7571695
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N-[(2S)-3-methyl-1-[(4-methylcyclohexyl)amino]-1-oxobutan-2-yl]-3-nitrobenzamide
CID 35935432
4-chloro-N-[(2S)-1-(2,5-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 60617148
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55306858
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 55928346
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
4-chloro-N-[3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18162123
4-chloro-N-[1-(4-methoxyphenyl)-2-methylpropyl]-3-nitrobenzamide
CID 55395120
(4-methoxy-2-nitrophenyl) 2-[(4-tert-butylbenzoyl)amino]-3-methylbutanoate
CID 55340575
N-(2-methyl-1-phenylpropyl)-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24625536

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate (CID 55535530) is (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is CC(C)C(NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Oc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
The InChIKey is KQPALJNRSZYVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O6/c1-11(2)19(24-20(27)13-3-6-15(22)17(10-13)25(29)30)21(28)31-14-5-7-16-12(9-14)4-8-18(26)23-16/h3,5-7,9-11,19H,4,8H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate?
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate has a molecular weight of 445.86 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4-dihydro-1H-quinolin-6-yl) 2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55535530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).