cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C32H37NO4 — CID 90983974

About cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 90983974) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 90983974
• Molecular Formula: C32H37NO4
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.27
• IUPAC Name: cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)CC(c3ccc(C(C)(C)C)cc3)C2)C(c2cccc(O)c2)C1C(=O)OC1CCCC1
• InChI: InChI=1S/C32H37NO4/c1-19-28(31(36)37-25-10-5-6-11-25)29(21-8-7-9-24(34)16-21)30-26(33-19)17-22(18-27(30)35)20-12-14-23(15-13-20)32(2,3)4/h7-9,12-16,22,25,28-29,34H,5-6,10-11,17-18H2,1-4H3
• InChIKey: ACORFWNPWBIOTL-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 90983974) is cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)CC(c3ccc(C(C)(C)C)cc3)C2)C(c2cccc(O)c2)C1C(=O)OC1CCCC1.

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

The InChIKey is ACORFWNPWBIOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-19-28(31(36)37-25-10-5-6-11-25)29(21-8-7-9-24(34)16-21)30-26(33-19)17-22(18-27(30)35)20-12-14-23(15-13-20)32(2,3)4/h7-9,12-16,22,25,28-29,34H,5-6,10-11,17-18H2,1-4H3.

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

cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 499.65 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl 7-(4-tert-butylphenyl)-4-(3-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 90983974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).