N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide

C25H23N3O4 — CID 1151170

About N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide

N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide (PubChem CID 1151170) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide
• PubChem CID: 1151170
• Molecular Formula: C25H23N3O4
• Molecular Weight: 429.48 g/mol
• Exact Mass: 429.17
• IUPAC Name: N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide
• SMILES: CC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2cccc([N+](=O)[O-])c2)C[C@H]1C
• InChI: InChI=1S/C25H23N3O4/c1-17-15-24(22-13-6-7-14-23(22)26(17)18(2)29)27(25(30)19-9-4-3-5-10-19)20-11-8-12-21(16-20)28(31)32/h3-14,16-17,24H,15H2,1-2H3/t17-,24+/m1/s1
• InChIKey: KBYGDDIVKQDFGQ-OSPHWJPCSA-N
• XLogP: 5.13
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.48
LogP ≤ 5	5.13
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-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide?

The IUPAC name of N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide (CID 1151170) is N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide.

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

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

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

The InChIKey is KBYGDDIVKQDFGQ-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-15-24(22-13-6-7-14-23(22)26(17)18(2)29)27(25(30)19-9-4-3-5-10-19)20-11-8-12-21(16-20)28(31)32/h3-14,16-17,24H,15H2,1-2H3/t17-,24+/m1/s1.

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

N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,4S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1151170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).