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

C29H32N2O7 — CID 1071122

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

propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1071122) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1071122
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-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)OC(C)C)[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C29H32N2O7/c1-15(2)38-29(33)26-17(4)30-21-11-20(18-9-10-24(36-5)25(14-18)37-6)13-23(32)28(21)27(26)19-8-7-16(3)22(12-19)31(34)35/h7-10,12,14-15,20,27,30H,11,13H2,1-6H3/t20-,27-/m0/s1
• InChIKey: RVLUZNMSTJZRDR-DCFHFQCYSA-N
• XLogP: 5.23
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.23
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 propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1071122) is propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-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)OC(C)C)[C@@H]3c2ccc(C)c([N+](=O)[O-])c2)cc1OC.

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

The InChIKey is RVLUZNMSTJZRDR-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-15(2)38-29(33)26-17(4)30-21-11-20(18-9-10-24(36-5)25(14-18)37-6)13-23(32)28(21)27(26)19-8-7-16(3)22(12-19)31(34)35/h7-10,12,14-15,20,27,30H,11,13H2,1-6H3/t20-,27-/m0/s1.

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

propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 520.58 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1071122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).