2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid

C31H40N2O4 — CID 91081221

About 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 91081221) has the molecular formula C31H40N2O4 and a molecular weight of 504.67 g/mol. Its IUPAC name is 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 91081221
• Molecular Formula: C31H40N2O4
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CCCCCC(C)NC(=O)N1CCC(=O)c2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21
• InChI: InChI=1S/C31H40N2O4/c1-3-4-5-6-21(2)32-31(37)33-18-17-29(34)27-20-26(15-16-28(27)33)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-30(35)36/h11-16,20-23H,3-10,17-19H2,1-2H3,(H,32,37)(H,35,36)
• InChIKey: MQTBCOLQEHTFSD-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid (CID 91081221) is 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid is CCCCCC(C)NC(=O)N1CCC(=O)c2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21.

What is the InChIKey of 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is MQTBCOLQEHTFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4/c1-3-4-5-6-21(2)32-31(37)33-18-17-29(34)27-20-26(15-16-28(27)33)25-13-11-24(12-14-25)23-9-7-22(8-10-23)19-30(35)36/h11-16,20-23H,3-10,17-19H2,1-2H3,(H,32,37)(H,35,36).

What are the key properties of 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 504.67 g/mol, XLogP of 7.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[1-(heptan-2-ylcarbamoyl)-4-oxo-2,3-dihydroquinolin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91081221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).