(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide

C25H25N3O3 — CID 7316047

IUPAC(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O3/c1-24(2)17-25(3,18-9-5-4-6-10-18)21-11-7-8-12-22(21)27(24)23(29)26-19-13-15-20(16-14-19)28(30)31/h4-16H,17H2,1-3H3,(H,26,29)/t25-/m0/s1
InChIKeyQVFYVCAGWBSPIF-VWLOTQADSA-N
MW415.49 g/mol
LogP6.12
Rot. Bonds3

About (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide

(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide (PubChem CID 7316047) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide.

Molecular Properties

Compound Name(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide
PubChem CID7316047
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide
SMILESCC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H25N3O3/c1-24(2)17-25(3,18-9-5-4-6-10-18)21-11-7-8-12-22(21)27(24)23(29)26-19-13-15-20(16-14-19)28(30)31/h4-16H,17H2,1-3H3,(H,26,29)/t25-/m0/s1
InChIKeyQVFYVCAGWBSPIF-VWLOTQADSA-N
XLogP6.12
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-(4-chlorophenyl)-4-methyl-N-(4-nitrophenyl)-4-phenyl-3H-pyrazole-2-carboxamide
CID 19852526
1-[(4S)-2,2,4-trimethyl-6-nitro-4-(4-nitrophenyl)-3H-quinolin-1-yl]ethanone
CID 7336078
N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
CID 7313086
1,8-dimethyl-N-(4-nitrophenyl)-15-oxa-16-azatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-16-carboxamide
CID 177447581
(4-tert-butylphenyl)-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]methanone
CID 2307898
2-methyl-N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2944621
1-[(4S)-4-(4-bromophenyl)-2,2,4-trimethyl-3H-quinolin-1-yl]ethanone
CID 1068426
(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 97014955
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
3-bromo-N-(2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl)benzamide
CID 4204208
(3aS,7aS)-2-[2-oxo-2-[(4S)-2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl]ethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6566493
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide?
The IUPAC name of (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide (CID 7316047) is (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide.
What is the SMILES notation for (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide?
The canonical SMILES for (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide is CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide?
The InChIKey is QVFYVCAGWBSPIF-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-24(2)17-25(3,18-9-5-4-6-10-18)21-11-7-8-12-22(21)27(24)23(29)26-19-13-15-20(16-14-19)28(30)31/h4-16H,17H2,1-3H3,(H,26,29)/t25-/m0/s1.
What are the key properties of (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide?
(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide has a molecular weight of 415.49 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide is sourced from PubChem (CID 7316047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).