1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C33H36N5O+ — CID 87391716

About 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391716) has the molecular formula C33H36N5O+ and a molecular weight of 518.69 g/mol. Its IUPAC name is 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

• Compound Name: 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
• PubChem CID: 87391716
• Molecular Formula: C33H36N5O+
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
• SMILES: N[N+]12C=CN=CC1=C(C1CCC(CNCc3ccccc3)CC1)N=C2c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C33H36N5O/c34-38-19-18-35-23-31(38)32(28-16-14-26(15-17-28)22-36-21-25-8-3-1-4-9-25)37-33(38)29-12-7-13-30(20-29)39-24-27-10-5-2-6-11-27/h1-13,18-20,23,26,28,36H,14-17,21-22,24,34H2/q+1
• InChIKey: VQFRLUARNHWJGM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 72.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The IUPAC name of 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391716) is 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

What is the SMILES notation for 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The canonical SMILES for 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1CCC(CNCc3ccccc3)CC1)N=C2c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

The InChIKey is VQFRLUARNHWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N5O/c34-38-19-18-35-23-31(38)32(28-16-14-26(15-17-28)22-36-21-25-8-3-1-4-9-25)37-33(38)29-12-7-13-30(20-29)39-24-27-10-5-2-6-11-27/h1-13,18-20,23,26,28,36H,14-17,21-22,24,34H2/q+1.

What are the key properties of 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?

1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 518.69 g/mol, XLogP of 6.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).