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

C31H32N5O+ — CID 87390865

IUPAC1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1CC(CNCc3ccccc3)C1)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H32N5O/c32-36-15-14-33-21-29(36)30(27-16-25(17-27)20-34-19-23-8-3-1-4-9-23)35-31(36)26-12-7-13-28(18-26)37-22-24-10-5-2-6-11-24/h1-15,18,21,25,27,34H,16-17,19-20,22,32H2/q+1
InChIKeyRFQGHMDXQWORDH-UHFFFAOYSA-N
MW490.63 g/mol
LogP5.30
Rot. Bonds9

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

1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (PubChem CID 87390865) has the molecular formula C31H32N5O+ and a molecular weight of 490.63 g/mol. Its IUPAC name is 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.

Molecular Properties

Compound Name1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
PubChem CID87390865
Molecular FormulaC31H32N5O+
Molecular Weight490.63 g/mol
Exact Mass490.26
IUPAC Name1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
SMILESN[N+]12C=CN=CC1=C(C1CC(CNCc3ccccc3)C1)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C31H32N5O/c32-36-15-14-33-21-29(36)30(27-16-25(17-27)20-34-19-23-8-3-1-4-9-23)35-31(36)26-12-7-13-28(18-26)37-22-24-10-5-2-6-11-24/h1-15,18,21,25,27,34H,16-17,19-20,22,32H2/q+1
InChIKeyRFQGHMDXQWORDH-UHFFFAOYSA-N
XLogP5.30
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 55.30
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-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The IUPAC name of 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine (CID 87390865) is 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine.
What is the SMILES notation for 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The canonical SMILES for 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is N[N+]12C=CN=CC1=C(C1CC(CNCc3ccccc3)C1)N=C2c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
The InChIKey is RFQGHMDXQWORDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N5O/c32-36-15-14-33-21-29(36)30(27-16-25(17-27)20-34-19-23-8-3-1-4-9-23)35-31(36)26-12-7-13-28(18-26)37-22-24-10-5-2-6-11-24/h1-15,18,21,25,27,34H,16-17,19-20,22,32H2/q+1.
What are the key properties of 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine?
1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine has a molecular weight of 490.63 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(benzylamino)methyl]cyclobutyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine is sourced from PubChem (CID 87390865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).