3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

C31H34N7+ — CID 87101949

About 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine

3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87101949) has the molecular formula C31H34N7+ and a molecular weight of 504.66 g/mol. Its IUPAC name is 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

• Compound Name: 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
• PubChem CID: 87101949
• Molecular Formula: C31H34N7+
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.29
• IUPAC Name: 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
• SMILES: Cc1cc(-c2ccccc2)nc2cc(C3=NC(C4CC(N5CCN(C)CC5)C4)=C4C=NC=C[N+]34N)ccc12
• InChI: InChI=1S/C31H34N7/c1-21-16-27(22-6-4-3-5-7-22)34-28-19-23(8-9-26(21)28)31-35-30(29-20-33-10-15-38(29,31)32)24-17-25(18-24)37-13-11-36(2)12-14-37/h3-10,15-16,19-20,24-25H,11-14,17-18,32H2,1-2H3/q+1
• InChIKey: XIYKAGWUVKDKTA-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 70.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?

The IUPAC name of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87101949) is 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine.

What is the SMILES notation for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?

The canonical SMILES for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is Cc1cc(-c2ccccc2)nc2cc(C3=NC(C4CC(N5CCN(C)CC5)C4)=C4C=NC=C[N+]34N)ccc12.

What is the InChIKey of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?

The InChIKey is XIYKAGWUVKDKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N7/c1-21-16-27(22-6-4-3-5-7-22)34-28-19-23(8-9-26(21)28)31-35-30(29-20-33-10-15-38(29,31)32)24-17-25(18-24)37-13-11-36(2)12-14-37/h3-10,15-16,19-20,24-25H,11-14,17-18,32H2,1-2H3/q+1.

What are the key properties of 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine?

3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 504.66 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87101949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).