3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

C34H31FN4O4 — CID 18412263

About 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid

3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (PubChem CID 18412263) has the molecular formula C34H31FN4O4 and a molecular weight of 578.64 g/mol. Its IUPAC name is 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
• PubChem CID: 18412263
• Molecular Formula: C34H31FN4O4
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.23
• IUPAC Name: 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid
• SMILES: CC1CCCCN1c1c(NC(Cc2ccc(Nc3nc(-c4ccc(F)cc4)cc4ccccc34)cc2)C(=O)O)c(=O)c1=O
• InChI: InChI=1S/C34H31FN4O4/c1-20-6-4-5-17-39(20)30-29(31(40)32(30)41)37-28(34(42)43)18-21-9-15-25(16-10-21)36-33-26-8-3-2-7-23(26)19-27(38-33)22-11-13-24(35)14-12-22/h2-3,7-16,19-20,28,37H,4-6,17-18H2,1H3,(H,36,38)(H,42,43)
• InChIKey: DSKKEFJRUZQPQD-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 111.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?

The IUPAC name of 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid (CID 18412263) is 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid.

What is the SMILES notation for 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?

The canonical SMILES for 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is CC1CCCCN1c1c(NC(Cc2ccc(Nc3nc(-c4ccc(F)cc4)cc4ccccc34)cc2)C(=O)O)c(=O)c1=O.

What is the InChIKey of 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?

The InChIKey is DSKKEFJRUZQPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4/c1-20-6-4-5-17-39(20)30-29(31(40)32(30)41)37-28(34(42)43)18-21-9-15-25(16-10-21)36-33-26-8-3-2-7-23(26)19-27(38-33)22-11-13-24(35)14-12-22/h2-3,7-16,19-20,28,37H,4-6,17-18H2,1H3,(H,36,38)(H,42,43).

What are the key properties of 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid?

3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid has a molecular weight of 578.64 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-(4-fluorophenyl)isoquinolin-1-yl]amino]phenyl]-2-[[2-(2-methylpiperidin-1-yl)-3,4-dioxocyclobuten-1-yl]amino]propanoic acid is sourced from PubChem (CID 18412263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).