1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

C26H30N5O+ — CID 87202940

IUPAC1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1
InChIInChI=1S/C26H30N5O/c1-28-17-19-7-9-20(10-8-19)25-24-18-29-15-16-31(24,27)26(30-25)21-11-13-23(14-12-21)32-22-5-3-2-4-6-22/h2-6,11-16,18-20,28H,7-10,17,27H2,1H3/q+1
InChIKeyNBBBYUHQRJJACT-UHFFFAOYSA-N
MW428.56 g/mol
LogP4.72
Rot. Bonds6

About 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine

1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87202940) has the molecular formula C26H30N5O+ and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87202940
Molecular FormulaC26H30N5O+
Molecular Weight428.56 g/mol
Exact Mass428.24
IUPAC Name1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1
InChIInChI=1S/C26H30N5O/c1-28-17-19-7-9-20(10-8-19)25-24-18-29-15-16-31(24,27)26(30-25)21-11-13-23(14-12-21)32-22-5-3-2-4-6-22/h2-6,11-16,18-20,28H,7-10,17,27H2,1H3/q+1
InChIKeyNBBBYUHQRJJACT-UHFFFAOYSA-N
XLogP4.72
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 54.72
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-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)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-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87202940) is 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is CNCC1CCC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)CC1.
What is the InChIKey of 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is NBBBYUHQRJJACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N5O/c1-28-17-19-7-9-20(10-8-19)25-24-18-29-15-16-31(24,27)26(30-25)21-11-13-23(14-12-21)32-22-5-3-2-4-6-22/h2-6,11-16,18-20,28H,7-10,17,27H2,1H3/q+1.
What are the key properties of 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 428.56 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylaminomethyl)cyclohexyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87202940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).