1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C29H36N5O+ — CID 87392091

IUPAC1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)C(N)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1
InChIInChI=1S/C29H36N5O/c1-20(2)27(30)22-11-13-23(14-12-22)28-26-18-32-15-16-34(26,31)29(33-28)24-9-6-10-25(17-24)35-19-21-7-4-3-5-8-21/h3-10,15-18,20,22-23,27H,11-14,19,30-31H2,1-2H3/q+1
InChIKeyJRFODDDMRMTILW-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.27
Rot. Bonds7

About 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87392091) has the molecular formula C29H36N5O+ and a molecular weight of 470.64 g/mol. Its IUPAC name is 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87392091
Molecular FormulaC29H36N5O+
Molecular Weight470.64 g/mol
Exact Mass470.29
IUPAC Name1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCC(C)C(N)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1
InChIInChI=1S/C29H36N5O/c1-20(2)27(30)22-11-13-23(14-12-22)28-26-18-32-15-16-34(26,31)29(33-28)24-9-6-10-25(17-24)35-19-21-7-4-3-5-8-21/h3-10,15-18,20,22-23,27H,11-14,19,30-31H2,1-2H3/q+1
InChIKeyJRFODDDMRMTILW-UHFFFAOYSA-N
XLogP5.27
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87392091) is 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CC(C)C(N)C1CCC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)CC1.
What is the InChIKey of 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is JRFODDDMRMTILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N5O/c1-20(2)27(30)22-11-13-23(14-12-22)28-26-18-32-15-16-34(26,31)29(33-28)24-9-6-10-25(17-24)35-19-21-7-4-3-5-8-21/h3-10,15-18,20,22-23,27H,11-14,19,30-31H2,1-2H3/q+1.
What are the key properties of 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 470.64 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-methylpropyl)cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87392091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).