[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol

C26H23N4O2+ — CID 87391179

IUPAC[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
SMILESN[N+]12C=CN=CC1=C(c1cccc(CO)c1)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H23N4O2/c27-30-13-12-28-16-24(30)25(21-9-4-8-20(14-21)17-31)29-26(30)22-10-5-11-23(15-22)32-18-19-6-2-1-3-7-19/h1-16,31H,17-18,27H2/q+1
InChIKeyXSKCLLBZUMLGQN-UHFFFAOYSA-N
MW423.50 g/mol
LogP4.13
Rot. Bonds6

About [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol

[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol (PubChem CID 87391179) has the molecular formula C26H23N4O2+ and a molecular weight of 423.50 g/mol. Its IUPAC name is [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol.

Molecular Properties

Compound Name[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
PubChem CID87391179
Molecular FormulaC26H23N4O2+
Molecular Weight423.50 g/mol
Exact Mass423.18
IUPAC Name[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
SMILESN[N+]12C=CN=CC1=C(c1cccc(CO)c1)N=C2c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H23N4O2/c27-30-13-12-28-16-24(30)25(21-9-4-8-20(14-21)17-31)29-26(30)22-10-5-11-23(15-22)32-18-19-6-2-1-3-7-19/h1-16,31H,17-18,27H2/q+1
InChIKeyXSKCLLBZUMLGQN-UHFFFAOYSA-N
XLogP4.13
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 54.13
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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Related Compounds

[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
CID 87391402
1-benzyl-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87390899
4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-carboxamide
CID 87539151
1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
1-[4-[(benzylamino)methyl]cyclohexyl]-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391716
3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87392014
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
2-[[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methyl]isoindole-1,3-dione
CID 87391416
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399
3-(3-phenylmethoxyphenyl)-1-[3-[(propan-2-ylamino)methyl]cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391861
N'-[[4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclohexyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 87391530
2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
CID 87391195

Frequently Asked Questions

What is the IUPAC name of [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol?
The IUPAC name of [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol (CID 87391179) is [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol.
What is the SMILES notation for [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol?
The canonical SMILES for [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol is N[N+]12C=CN=CC1=C(c1cccc(CO)c1)N=C2c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol?
The InChIKey is XSKCLLBZUMLGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N4O2/c27-30-13-12-28-16-24(30)25(21-9-4-8-20(14-21)17-31)29-26(30)22-10-5-11-23(15-22)32-18-19-6-2-1-3-7-19/h1-16,31H,17-18,27H2/q+1.
What are the key properties of [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol?
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol has a molecular weight of 423.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol is sourced from PubChem (CID 87391179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).