3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

C24H25N4O3+ — CID 87203022

IUPAC3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cc(Oc2ccccc2)ccc1C1=NC(C2CC(C)(O)C2)=C2C=NC=C[N+]12N
InChIInChI=1S/C24H25N4O3/c1-24(29)13-16(14-24)22-20-15-26-10-11-28(20,25)23(27-22)19-9-8-18(12-21(19)30-2)31-17-6-4-3-5-7-17/h3-12,15-16,29H,13-14,25H2,1-2H3/q+1
InChIKeyRFOIIGDEVBLRRH-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.87
Rot. Bonds5

About 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol

3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (PubChem CID 87203022) has the molecular formula C24H25N4O3+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
PubChem CID87203022
Molecular FormulaC24H25N4O3+
Molecular Weight417.49 g/mol
Exact Mass417.19
IUPAC Name3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
SMILESCOc1cc(Oc2ccccc2)ccc1C1=NC(C2CC(C)(O)C2)=C2C=NC=C[N+]12N
InChIInChI=1S/C24H25N4O3/c1-24(29)13-16(14-24)22-20-15-26-10-11-28(20,25)23(27-22)19-9-8-18(12-21(19)30-2)31-17-6-4-3-5-7-17/h3-12,15-16,29H,13-14,25H2,1-2H3/q+1
InChIKeyRFOIIGDEVBLRRH-UHFFFAOYSA-N
XLogP3.87
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-amino-3-[2-chloro-4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
CID 87657573
3-[4-amino-3-[3-(7-oxabicyclo[2.2.1]heptan-1-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol
CID 87244215
3-[4-amino-5-(2-methoxy-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
CID 69017746
1-(4-methoxyphenyl)-3-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657060
4-[4-amino-1-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-4-ium-3-yl]-3-methoxy-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 90282841
1-(cyclobutadienyl)-3-(2,5-difluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87657521
4-[[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-hydroxycyclobutyl]methylamino]butanamide
CID 87111325
3-(3-phenylmethoxyphenyl)-1-[4-(propylaminomethyl)cyclohexyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87391283
3-methoxy-4-(4-phenoxyphenyl)aniline
CID 57279676
N-cyclobutyl-N-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 91069222
(2-methoxy-4-phenoxyphenyl)hydrazine
CID 118138218
3-[4-amino-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutan-1-ol
CID 87102234

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The IUPAC name of 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol (CID 87203022) is 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol.
What is the SMILES notation for 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The canonical SMILES for 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is COc1cc(Oc2ccccc2)ccc1C1=NC(C2CC(C)(O)C2)=C2C=NC=C[N+]12N.
What is the InChIKey of 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
The InChIKey is RFOIIGDEVBLRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N4O3/c1-24(29)13-16(14-24)22-20-15-26-10-11-28(20,25)23(27-22)19-9-8-18(12-21(19)30-2)31-17-6-4-3-5-7-17/h3-12,15-16,29H,13-14,25H2,1-2H3/q+1.
What are the key properties of 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol?
3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol has a molecular weight of 417.49 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-(2-methoxy-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-4-ium-1-yl]-1-methylcyclobutan-1-ol is sourced from PubChem (CID 87203022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).