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

C37H39NO6 — CID 7853220

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

cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7853220) has the molecular formula C37H39NO6 and a molecular weight of 593.72 g/mol. Its IUPAC name is cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7853220
• Molecular Formula: C37H39NO6
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.28
• IUPAC Name: cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2OCc2ccccc2)cc1OC
• InChI: InChI=1S/C37H39NO6/c1-23-34(37(40)44-27-13-7-8-14-27)35(28-15-9-10-16-31(28)43-22-24-11-5-4-6-12-24)36-29(38-23)19-26(20-30(36)39)25-17-18-32(41-2)33(21-25)42-3/h4-6,9-12,15-18,21,26-27,34-35H,7-8,13-14,19-20,22H2,1-3H3/t26-,34?,35-/m0/s1
• InChIKey: AOWWJPCIMIYMOB-PCZBHSGESA-N
• XLogP: 7.34
• TPSA: 83.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7853220) is cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OC2CCCC2)[C@@H]3c2ccccc2OCc2ccccc2)cc1OC.

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

The InChIKey is AOWWJPCIMIYMOB-PCZBHSGESA-N. The full InChI is InChI=1S/C37H39NO6/c1-23-34(37(40)44-27-13-7-8-14-27)35(28-15-9-10-16-31(28)43-22-24-11-5-4-6-12-24)36-29(38-23)19-26(20-30(36)39)25-17-18-32(41-2)33(21-25)42-3/h4-6,9-12,15-18,21,26-27,34-35H,7-8,13-14,19-20,22H2,1-3H3/t26-,34?,35-/m0/s1.

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

cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 593.72 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4R,7S)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7853220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).