N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide

C27H27N3O4 — CID 1048617

About N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide

N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide (PubChem CID 1048617) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
• PubChem CID: 1048617
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
• SMILES: CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C
• InChI: InChI=1S/C27H27N3O4/c1-3-10-26(31)28-19(2)17-25(23-15-7-8-16-24(23)28)29(21-12-5-4-6-13-21)27(32)20-11-9-14-22(18-20)30(33)34/h4-9,11-16,18-19,25H,3,10,17H2,1-2H3/t19-,25+/m1/s1
• InChIKey: WNHAILDUNVAQMH-CLOONOSVSA-N
• XLogP: 5.91
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide?

The IUPAC name of N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide (CID 1048617) is N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide.

What is the SMILES notation for N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide?

The canonical SMILES for N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide is CCCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@H]1C.

What is the InChIKey of N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide?

The InChIKey is WNHAILDUNVAQMH-CLOONOSVSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-10-26(31)28-19(2)17-25(23-15-7-8-16-24(23)28)29(21-12-5-4-6-13-21)27(32)20-11-9-14-22(18-20)30(33)34/h4-9,11-16,18-19,25H,3,10,17H2,1-2H3/t19-,25+/m1/s1.

What are the key properties of N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide?

N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide has a molecular weight of 457.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-1-butanoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide is sourced from PubChem (CID 1048617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).