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

C29H32N2O7 — CID 1129106

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

2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1129106) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1129106
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC
• InChI: InChI=1S/C29H32N2O7/c1-16(2)15-38-29(33)26-17(3)30-22-12-20(19-8-11-24(36-4)25(14-19)37-5)13-23(32)28(22)27(26)18-6-9-21(10-7-18)31(34)35/h6-11,14,16,20,27,30H,12-13,15H2,1-5H3/t20-,27-/m0/s1
• InChIKey: GFVMCMMHOLRAKU-DCFHFQCYSA-N
• XLogP: 5.17
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1129106) is 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCC(C)C)[C@@H]3c2ccc([N+](=O)[O-])cc2)cc1OC.

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

The InChIKey is GFVMCMMHOLRAKU-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-16(2)15-38-29(33)26-17(3)30-22-12-20(19-8-11-24(36-4)25(14-19)37-5)13-23(32)28(22)27(26)18-6-9-21(10-7-18)31(34)35/h6-11,14,16,20,27,30H,12-13,15H2,1-5H3/t20-,27-/m0/s1.

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

2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1129106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).