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

C24H21N4O2+ — CID 87391402

IUPAC[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(CO)c2)c1
InChIInChI=1S/C24H21N4O2/c25-28-11-10-26-14-22(28)23(19-6-2-7-19)27-24(28)20-8-3-9-21(13-20)30-16-18-5-1-4-17(12-18)15-29/h1-14,29H,15-16,25H2/q+1
InChIKeyKLVPDWJKJLLEHR-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.47
Rot. Bonds6

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

[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol (PubChem CID 87391402) has the molecular formula C24H21N4O2+ and a molecular weight of 397.46 g/mol. Its IUPAC name is [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
PubChem CID87391402
Molecular FormulaC24H21N4O2+
Molecular Weight397.46 g/mol
Exact Mass397.17
IUPAC Name[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol
SMILESN[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(CO)c2)c1
InChIInChI=1S/C24H21N4O2/c25-28-11-10-26-14-22(28)23(19-6-2-7-19)27-24(28)20-8-3-9-21(13-20)30-16-18-5-1-4-17(12-18)15-29/h1-14,29H,15-16,25H2/q+1
InChIKeyKLVPDWJKJLLEHR-UHFFFAOYSA-N
XLogP3.47
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
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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Related Compounds

1-(cyclobutadienyl)-3-[3-[(3,5-dimethylphenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391191
[3-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]phenyl]methanol
CID 87391179
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
2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]benzonitrile
CID 87391195
N-[2-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]-2-methoxypropanamide
CID 87390793
1-(cyclobutadienyl)-3-[3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391269
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-[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
4-[4-amino-3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-N-cyclopropylcyclohexane-1-carboxamide
CID 87391399

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol?
The IUPAC name of [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol (CID 87391402) is [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol?
The canonical SMILES for [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol is N[N+]12C=CN=CC1=C(C1=CC=C1)N=C2c1cccc(OCc2cccc(CO)c2)c1.
What is the InChIKey of [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol?
The InChIKey is KLVPDWJKJLLEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N4O2/c25-28-11-10-26-14-22(28)23(19-6-2-7-19)27-24(28)20-8-3-9-21(13-20)30-16-18-5-1-4-17(12-18)15-29/h1-14,29H,15-16,25H2/q+1.
What are the key properties of [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol?
[3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol has a molecular weight of 397.46 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 [3-[[3-[4-amino-1-(cyclobutadienyl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenoxy]methyl]phenyl]methanol is sourced from PubChem (CID 87391402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).