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

C23H24N5O+ — CID 87203010

IUPAC1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C23H24N5O/c24-14-16-12-18(13-16)22-21-15-26-10-11-28(21,25)23(27-22)17-6-8-20(9-7-17)29-19-4-2-1-3-5-19/h1-11,15-16,18H,12-14,24-25H2/q+1
InChIKeyRHFFXJURDJYCQJ-UHFFFAOYSA-N
MW386.48 g/mol
LogP3.68
Rot. Bonds5

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

1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87203010) has the molecular formula C23H24N5O+ and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87203010
Molecular FormulaC23H24N5O+
Molecular Weight386.48 g/mol
Exact Mass386.20
IUPAC Name1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C23H24N5O/c24-14-16-12-18(13-16)22-21-15-26-10-11-28(21,25)23(27-22)17-6-8-20(9-7-17)29-19-4-2-1-3-5-19/h1-11,15-16,18H,12-14,24-25H2/q+1
InChIKeyRHFFXJURDJYCQJ-UHFFFAOYSA-N
XLogP3.68
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87203010) is 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is NCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1.
What is the InChIKey of 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is RHFFXJURDJYCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N5O/c24-14-16-12-18(13-16)22-21-15-26-10-11-28(21,25)23(27-22)17-6-8-20(9-7-17)29-19-4-2-1-3-5-19/h1-11,15-16,18H,12-14,24-25H2/q+1.
What are the key properties of 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 386.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87203010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).