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

C26H25N3O4 — CID 40901409

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

N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide (PubChem CID 40901409) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide
• PubChem CID: 40901409
• Molecular Formula: C26H25N3O4
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.18
• IUPAC Name: N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide
• SMILES: CCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C
• InChI: InChI=1S/C26H25N3O4/c1-3-25(30)27-18(2)17-24(22-11-7-8-12-23(22)27)28(26(31)19-9-5-4-6-10-19)20-13-15-21(16-14-20)29(32)33/h4-16,18,24H,3,17H2,1-2H3/t18-,24-/m0/s1
• InChIKey: MIPNUWIPSFDRRS-UUOWRZLLSA-N
• XLogP: 5.52
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.52
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-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide?

The IUPAC name of N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide (CID 40901409) is N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide.

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

The canonical SMILES for N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide is CCC(=O)N1c2ccccc2[C@@H](N(C(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)C[C@@H]1C.

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

The InChIKey is MIPNUWIPSFDRRS-UUOWRZLLSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-3-25(30)27-18(2)17-24(22-11-7-8-12-23(22)27)28(26(31)19-9-5-4-6-10-19)20-13-15-21(16-14-20)29(32)33/h4-16,18,24H,3,17H2,1-2H3/t18-,24-/m0/s1.

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

N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide has a molecular weight of 443.50 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S)-2-methyl-1-propanoyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-nitrophenyl)benzamide is sourced from PubChem (CID 40901409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).