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

C29H31NO5 — CID 1123490

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

cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1123490) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1123490
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-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]3c2cccc(O)c2)cc1
• InChI: InChI=1S/C29H31NO5/c1-17-26(29(33)35-23-8-3-4-9-23)27(19-6-5-7-21(31)14-19)28-24(30-17)15-20(16-25(28)32)18-10-12-22(34-2)13-11-18/h5-7,10-14,20,23,27,30-31H,3-4,8-9,15-16H2,1-2H3/t20-,27-/m1/s1
• InChIKey: AHOKIQATDMSUSH-NFQMXDRXSA-N
• XLogP: 5.25
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1123490) is cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-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]3c2cccc(O)c2)cc1.

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

The InChIKey is AHOKIQATDMSUSH-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H31NO5/c1-17-26(29(33)35-23-8-3-4-9-23)27(19-6-5-7-21(31)14-19)28-24(30-17)15-20(16-25(28)32)18-10-12-22(34-2)13-11-18/h5-7,10-14,20,23,27,30-31H,3-4,8-9,15-16H2,1-2H3/t20-,27-/m1/s1.

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

cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 473.57 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (4S,7R)-4-(3-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1123490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).