methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate

C25H22ClN3O3 — CID 59852728

About methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate

methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate (PubChem CID 59852728) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate
• PubChem CID: 59852728
• Molecular Formula: C25H22ClN3O3
• Molecular Weight: 447.92 g/mol
• Exact Mass: 447.13
• IUPAC Name: methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate
• SMILES: COC(=O)C1CC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(Cl)nccn23)C1
• InChI: InChI=1S/C25H22ClN3O3/c1-31-25(30)19-12-18(13-19)24-28-21(22-23(26)27-10-11-29(22)24)17-8-5-9-20(14-17)32-15-16-6-3-2-4-7-16/h2-11,14,18-19H,12-13,15H2,1H3
• InChIKey: KNSXQKVGZAJQOP-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.92
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate?

The IUPAC name of methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate (CID 59852728) is methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate.

What is the SMILES notation for methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate?

The canonical SMILES for methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate is COC(=O)C1CC(c2nc(-c3cccc(OCc4ccccc4)c3)c3c(Cl)nccn23)C1.

What is the InChIKey of methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate?

The InChIKey is KNSXQKVGZAJQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-31-25(30)19-12-18(13-19)24-28-21(22-23(26)27-10-11-29(22)24)17-8-5-9-20(14-17)32-15-16-6-3-2-4-7-16/h2-11,14,18-19H,12-13,15H2,1H3.

What are the key properties of methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate?

methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59852728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).