5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

C30H26FN3O4 — CID 90095106

About 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid

5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (PubChem CID 90095106) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
• PubChem CID: 90095106
• Molecular Formula: C30H26FN3O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.19
• IUPAC Name: 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid
• SMILES: C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(C#N)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1
• InChI: InChI=1S/C30H26FN3O4/c1-19(21-8-11-24(31)12-9-21)33-29(37)22-10-15-27-23(16-22)17-26(4-2-3-5-28(35)36)34(30(27)38)25-13-6-20(18-32)7-14-25/h6-17,19H,2-5H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1
• InChIKey: GERCAPRDMLSXBV-LJQANCHMSA-N
• XLogP: 5.29
• TPSA: 112.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The IUPAC name of 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid (CID 90095106) is 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid.

What is the SMILES notation for 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The canonical SMILES for 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is C[C@@H](NC(=O)c1ccc2c(=O)n(-c3ccc(C#N)cc3)c(CCCCC(=O)O)cc2c1)c1ccc(F)cc1.

What is the InChIKey of 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

The InChIKey is GERCAPRDMLSXBV-LJQANCHMSA-N. The full InChI is InChI=1S/C30H26FN3O4/c1-19(21-8-11-24(31)12-9-21)33-29(37)22-10-15-27-23(16-22)17-26(4-2-3-5-28(35)36)34(30(27)38)25-13-6-20(18-32)7-14-25/h6-17,19H,2-5H2,1H3,(H,33,37)(H,35,36)/t19-/m1/s1.

What are the key properties of 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid?

5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid has a molecular weight of 511.55 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-cyanophenyl)-6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-1-oxoisoquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 90095106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).