(4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C32H31N3O7 — CID 94850331

About (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 94850331) has the molecular formula C32H31N3O7 and a molecular weight of 569.61 g/mol. Its IUPAC name is (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 94850331
• Molecular Formula: C32H31N3O7
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.22
• IUPAC Name: (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C32H31N3O7/c1-18-29(32(37)34-22-9-11-24(40-2)12-10-22)30(20-6-5-7-23(14-20)35(38)39)31-25(33-18)15-21(16-26(31)36)19-8-13-27(41-3)28(17-19)42-4/h5-14,17,21,30,33H,15-16H2,1-4H3,(H,34,37)/t21-,30-/m0/s1
• InChIKey: NWJBCKAFQFJMFV-JRPXNJEYSA-N
• XLogP: 5.62
• TPSA: 129.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 94850331) is (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(NC(=O)C2=C(C)NC3=C(C(=O)C[C@@H](c4ccc(OC)c(OC)c4)C3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is NWJBCKAFQFJMFV-JRPXNJEYSA-N. The full InChI is InChI=1S/C32H31N3O7/c1-18-29(32(37)34-22-9-11-24(40-2)12-10-22)30(20-6-5-7-23(14-20)35(38)39)31-25(33-18)15-21(16-26(31)36)19-8-13-27(41-3)28(17-19)42-4/h5-14,17,21,30,33H,15-16H2,1-4H3,(H,34,37)/t21-,30-/m0/s1.

What are the key properties of (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 569.61 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-7-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 94850331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).