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

C24H26N5O+ — CID 87391381

IUPAC1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C24H26N5O/c25-14-18-11-20(12-18)23-22-15-27-9-10-29(22,26)24(28-23)19-7-4-8-21(13-19)30-16-17-5-2-1-3-6-17/h1-10,13,15,18,20H,11-12,14,16,25-26H2/q+1
InChIKeyWEQFZEKIRFLYEM-UHFFFAOYSA-N
MW400.51 g/mol
LogP3.47
Rot. Bonds6

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

1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87391381) has the molecular formula C24H26N5O+ and a molecular weight of 400.51 g/mol. Its IUPAC name is 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87391381
Molecular FormulaC24H26N5O+
Molecular Weight400.51 g/mol
Exact Mass400.21
IUPAC Name1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESNCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1
InChIInChI=1S/C24H26N5O/c25-14-18-11-20(12-18)23-22-15-27-9-10-29(22,26)24(28-23)19-7-4-8-21(13-19)30-16-17-5-2-1-3-6-17/h1-10,13,15,18,20H,11-12,14,16,25-26H2/q+1
InChIKeyWEQFZEKIRFLYEM-UHFFFAOYSA-N
XLogP3.47
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 53.47
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-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87391381) is 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is NCC1CC(C2=C3C=NC=C[N+]3(N)C(c3cccc(OCc4ccccc4)c3)=N2)C1.
What is the InChIKey of 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is WEQFZEKIRFLYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N5O/c25-14-18-11-20(12-18)23-22-15-27-9-10-29(22,26)24(28-23)19-7-4-8-21(13-19)30-16-17-5-2-1-3-6-17/h1-10,13,15,18,20H,11-12,14,16,25-26H2/q+1.
What are the key properties of 1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-(aminomethyl)cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 400.51 g/mol, XLogP of 3.47, 6 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-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87391381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).