[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

C31H37N6O2+ — CID 87391163

About [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 87391163) has the molecular formula C31H37N6O2+ and a molecular weight of 525.68 g/mol. Its IUPAC name is [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 87391163
• Molecular Formula: C31H37N6O2+
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.30
• IUPAC Name: [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2CCC(C3=C4C=NC=C[N+]4(N)C(c4cccc(OCc5ccccc5)c4)=N3)CC2)CC1
• InChI: InChI=1S/C31H37N6O2/c1-35-15-17-36(18-16-35)31(38)25-12-10-24(11-13-25)29-28-21-33-14-19-37(28,32)30(34-29)26-8-5-9-27(20-26)39-22-23-6-3-2-4-7-23/h2-9,14,19-21,24-25H,10-13,15-18,22,32H2,1H3/q+1
• InChIKey: YALNQSWNALBEBZ-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 83.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	4.06
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 [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone (CID 87391163) is [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2CCC(C3=C4C=NC=C[N+]4(N)C(c4cccc(OCc5ccccc5)c4)=N3)CC2)CC1.

What is the InChIKey of [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is YALNQSWNALBEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N6O2/c1-35-15-17-36(18-16-35)31(38)25-12-10-24(11-13-25)29-28-21-33-14-19-37(28,32)30(34-29)26-8-5-9-27(20-26)39-22-23-6-3-2-4-7-23/h2-9,14,19-21,24-25H,10-13,15-18,22,32H2,1H3/q+1.

What are the key properties of [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone?

[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 525.68 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 87391163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).