4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate

C31H38N6O3 — CID 137371174

About 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate

4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate (PubChem CID 137371174) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate.

Molecular Properties

• Compound Name: 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate
• PubChem CID: 137371174
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate
• SMILES: CC(=O)OCCCCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)ncc2cc(CN3CCN(C)CC3)ccc12
• InChI: InChI=1S/C31H38N6O3/c1-22(38)40-16-4-3-5-27-26-9-6-23(20-35-14-12-34(2)13-15-35)17-24(26)18-33-28(27)21-36-30-19-32-11-10-29(30)37(31(36)39)25-7-8-25/h6,9-11,17-19,25H,3-5,7-8,12-16,20-21H2,1-2H3
• InChIKey: ORRUZPAJVKSBAD-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 85.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate?

The IUPAC name of 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate (CID 137371174) is 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate.

What is the SMILES notation for 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate?

The canonical SMILES for 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate is CC(=O)OCCCCc1c(Cn2c(=O)n(C3CC3)c3ccncc32)ncc2cc(CN3CCN(C)CC3)ccc12.

What is the InChIKey of 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate?

The InChIKey is ORRUZPAJVKSBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-22(38)40-16-4-3-5-27-26-9-6-23(20-35-14-12-34(2)13-15-35)17-24(26)18-33-28(27)21-36-30-19-32-11-10-29(30)37(31(36)39)25-7-8-25/h6,9-11,17-19,25H,3-5,7-8,12-16,20-21H2,1-2H3.

What are the key properties of 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate?

4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate has a molecular weight of 542.68 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1-cyclopropyl-2-oxoimidazo[4,5-c]pyridin-3-yl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]isoquinolin-4-yl]butyl acetate is sourced from PubChem (CID 137371174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).