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

C30H31ClFNO5 — CID 1071109

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

cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1071109) has the molecular formula C30H31ClFNO5 and a molecular weight of 540.03 g/mol. Its IUPAC name is cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1071109
• Molecular Formula: C30H31ClFNO5
• Molecular Weight: 540.03 g/mol
• Exact Mass: 539.19
• IUPAC Name: cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-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]3c2c(F)cccc2Cl)cc1OC
• InChI: InChI=1S/C30H31ClFNO5/c1-16-26(30(35)38-19-7-4-5-8-19)29(27-20(31)9-6-10-21(27)32)28-22(33-16)13-18(14-23(28)34)17-11-12-24(36-2)25(15-17)37-3/h6,9-12,15,18-19,29,33H,4-5,7-8,13-14H2,1-3H3/t18-,29-/m0/s1
• InChIKey: DXGOFIDUCAMMGH-YRVHBCJASA-N
• XLogP: 6.34
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.03
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1071109) is cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-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]3c2c(F)cccc2Cl)cc1OC.

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

The InChIKey is DXGOFIDUCAMMGH-YRVHBCJASA-N. The full InChI is InChI=1S/C30H31ClFNO5/c1-16-26(30(35)38-19-7-4-5-8-19)29(27-20(31)9-6-10-21(27)32)28-22(33-16)13-18(14-23(28)34)17-11-12-24(36-2)25(15-17)37-3/h6,9-12,15,18-19,29,33H,4-5,7-8,13-14H2,1-3H3/t18-,29-/m0/s1.

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

cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 540.03 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7S)-4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1071109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).