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

C30H32N2O7 — CID 1125072

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

cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1125072) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1125072
• Molecular Formula: C30H32N2O7
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.22
• IUPAC Name: cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(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)OC2CCCC2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC
• InChI: InChI=1S/C30H32N2O7/c1-17-27(30(34)39-22-9-4-5-10-22)28(19-7-6-8-21(13-19)32(35)36)29-23(31-17)14-20(15-24(29)33)18-11-12-25(37-2)26(16-18)38-3/h6-8,11-13,16,20,22,28,31H,4-5,9-10,14-15H2,1-3H3/t20-,28+/m1/s1
• InChIKey: ZLMROMGHSUDRPB-NGOKVRLYSA-N
• XLogP: 5.46
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	5.46
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 cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1125072) is cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(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)OC2CCCC2)[C@@H]3c2cccc([N+](=O)[O-])c2)cc1OC.

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

The InChIKey is ZLMROMGHSUDRPB-NGOKVRLYSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-17-27(30(34)39-22-9-4-5-10-22)28(19-7-6-8-21(13-19)32(35)36)29-23(31-17)14-20(15-24(29)33)18-11-12-25(37-2)26(16-18)38-3/h6-8,11-13,16,20,22,28,31H,4-5,9-10,14-15H2,1-3H3/t20-,28+/m1/s1.

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

cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4R,7R)-7-(3,4-dimethoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1125072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).