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

C32H36BrNO7 — CID 98123036

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

cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98123036) has the molecular formula C32H36BrNO7 and a molecular weight of 626.54 g/mol. Its IUPAC name is cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98123036
• Molecular Formula: C32H36BrNO7
• Molecular Weight: 626.54 g/mol
• Exact Mass: 625.17
• IUPAC Name: cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-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]3c2cc(OC)c(OC)cc2Br)cc1OC
• InChI: InChI=1S/C32H36BrNO7/c1-17-29(32(36)41-20-8-6-7-9-20)30(21-15-27(39-4)28(40-5)16-22(21)33)31-23(34-17)12-19(13-24(31)35)18-10-11-25(37-2)26(14-18)38-3/h10-11,14-16,19-20,30,34H,6-9,12-13H2,1-5H3/t19-,30-/m0/s1
• InChIKey: XPFRAIROXUAEET-ADSBAMQRSA-N
• XLogP: 6.33
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.54
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98123036) is cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-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]3c2cc(OC)c(OC)cc2Br)cc1OC.

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

The InChIKey is XPFRAIROXUAEET-ADSBAMQRSA-N. The full InChI is InChI=1S/C32H36BrNO7/c1-17-29(32(36)41-20-8-6-7-9-20)30(21-15-27(39-4)28(40-5)16-22(21)33)31-23(34-17)12-19(13-24(31)35)18-10-11-25(37-2)26(14-18)38-3/h10-11,14-16,19-20,30,34H,6-9,12-13H2,1-5H3/t19-,30-/m0/s1.

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

cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 626.54 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4R,7S)-4-(2-bromo-4,5-dimethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98123036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).