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

C27H27N3O4 — CID 1103983

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

N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide (PubChem CID 1103983) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
• PubChem CID: 1103983
• Molecular Formula: C27H27N3O4
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.20
• IUPAC Name: N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide
• SMILES: CC(C)C(=O)N1c2ccccc2[C@H](N(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2)C[C@@H]1C
• InChI: InChI=1S/C27H27N3O4/c1-18(2)26(31)28-19(3)16-25(23-14-7-8-15-24(23)28)29(21-11-5-4-6-12-21)27(32)20-10-9-13-22(17-20)30(33)34/h4-15,17-19,25H,16H2,1-3H3/t19-,25+/m0/s1
• InChIKey: JOELXHPRDWUPDY-UQBPGWFLSA-N
• XLogP: 5.76
• TPSA: 83.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	5.76
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,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide?

The IUPAC name of N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide (CID 1103983) is N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide.

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

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

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

The InChIKey is JOELXHPRDWUPDY-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-18(2)26(31)28-19(3)16-25(23-14-7-8-15-24(23)28)29(21-11-5-4-6-12-21)27(32)20-10-9-13-22(17-20)30(33)34/h4-15,17-19,25H,16H2,1-3H3/t19-,25+/m0/s1.

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

N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide has a molecular weight of 457.53 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R)-2-methyl-1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-4-yl]-3-nitro-N-phenylbenzamide is sourced from PubChem (CID 1103983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).