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

C30H33NO5 — CID 981283

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

cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 981283) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 981283
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H33NO5/c1-19-27(30(33)36-22-11-6-7-12-22)28(29-23(31-19)13-8-14-24(29)32)21-15-16-25(26(17-21)34-2)35-18-20-9-4-3-5-10-20/h3-5,9-10,15-17,22,28,31H,6-8,11-14,18H2,1-2H3/t28-/m1/s1
• InChIKey: YWHQCLFFALTHED-MUUNZHRXSA-N
• XLogP: 5.73
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 981283) is cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1.

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

The InChIKey is YWHQCLFFALTHED-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33NO5/c1-19-27(30(33)36-22-11-6-7-12-22)28(29-23(31-19)13-8-14-24(29)32)21-15-16-25(26(17-21)34-2)35-18-20-9-4-3-5-10-20/h3-5,9-10,15-17,22,28,31H,6-8,11-14,18H2,1-2H3/t28-/m1/s1.

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

cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 981283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).