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

C24H25N4O2+ — CID 87202930

IUPAC1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C24H25N4O2/c1-29-16-17-13-19(14-17)23-22-15-26-11-12-28(22,25)24(27-23)18-7-9-21(10-8-18)30-20-5-3-2-4-6-20/h2-12,15,17,19H,13-14,16,25H2,1H3/q+1
InChIKeyJXTBPJTUJFBINU-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.37
Rot. Bonds6

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

1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87202930) has the molecular formula C24H25N4O2+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87202930
Molecular FormulaC24H25N4O2+
Molecular Weight401.49 g/mol
Exact Mass401.20
IUPAC Name1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESCOCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1
InChIInChI=1S/C24H25N4O2/c1-29-16-17-13-19(14-17)23-22-15-26-11-12-28(22,25)24(27-23)18-7-9-21(10-8-18)30-20-5-3-2-4-6-20/h2-12,15,17,19H,13-14,16,25H2,1H3/q+1
InChIKeyJXTBPJTUJFBINU-UHFFFAOYSA-N
XLogP4.37
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.37
H-Bond Donors ≤ 51
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-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87202930) is 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is COCC1CC(C2=C3C=NC=C[N+]3(N)C(c3ccc(Oc4ccccc4)cc3)=N2)C1.
What is the InChIKey of 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is JXTBPJTUJFBINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O2/c1-29-16-17-13-19(14-17)23-22-15-26-11-12-28(22,25)24(27-23)18-7-9-21(10-8-18)30-20-5-3-2-4-6-20/h2-12,15,17,19H,13-14,16,25H2,1H3/q+1.
What are the key properties of 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 401.49 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methoxymethyl)cyclobutyl]-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87202930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).