[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate

C25H22ClN3O4 — CID 87391185

IUPAC[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate
SMILESCC(=O)OOC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(Cl)nccn23)C1
InChIInChI=1S/C25H22ClN3O4/c1-16(30)32-33-21-13-19(14-21)25-28-22(23-24(26)27-10-11-29(23)25)18-8-5-9-20(12-18)31-15-17-6-3-2-4-7-17/h2-12,19,21H,13-15H2,1H3
InChIKeyYESYSMNSGBNFOI-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.37
Rot. Bonds7

About [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate

[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate (PubChem CID 87391185) has the molecular formula C25H22ClN3O4 and a molecular weight of 463.92 g/mol. Its IUPAC name is [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate.

Molecular Properties

Compound Name[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate
PubChem CID87391185
Molecular FormulaC25H22ClN3O4
Molecular Weight463.92 g/mol
Exact Mass463.13
IUPAC Name[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate
SMILESCC(=O)OOC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(Cl)nccn23)C1
InChIInChI=1S/C25H22ClN3O4/c1-16(30)32-33-21-13-19(14-21)25-28-22(23-24(26)27-10-11-29(23)25)18-8-5-9-20(12-18)31-15-17-6-3-2-4-7-17/h2-12,19,21H,13-15H2,1H3
InChIKeyYESYSMNSGBNFOI-UHFFFAOYSA-N
XLogP5.37
TPSA74.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate?
The IUPAC name of [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate (CID 87391185) is [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate.
What is the SMILES notation for [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate?
The canonical SMILES for [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate is CC(=O)OOC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(Cl)nccn23)C1.
What is the InChIKey of [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate?
The InChIKey is YESYSMNSGBNFOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O4/c1-16(30)32-33-21-13-19(14-21)25-28-22(23-24(26)27-10-11-29(23)25)18-8-5-9-20(12-18)31-15-17-6-3-2-4-7-17/h2-12,19,21H,13-15H2,1H3.
What are the key properties of [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate?
[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate has a molecular weight of 463.92 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate is sourced from PubChem (CID 87391185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).