[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate

C29H31N3O3 — CID 90861392

IUPAC[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)n3ccncc23)C1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)17-26(33)35-24-15-22(16-24)27-25-18-30-12-13-32(25)28(31-27)21-10-7-11-23(14-21)34-19-20-8-5-4-6-9-20/h4-14,18,22,24H,15-17,19H2,1-3H3
InChIKeyURNJIPBLYYMBMC-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.20
Rot. Bonds7

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

[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate (PubChem CID 90861392) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate
PubChem CID90861392
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)n3ccncc23)C1
InChIInChI=1S/C29H31N3O3/c1-29(2,3)17-26(33)35-24-15-22(16-24)27-25-18-30-12-13-32(25)28(31-27)21-10-7-11-23(14-21)34-19-20-8-5-4-6-9-20/h4-14,18,22,24H,15-17,19H2,1-3H3
InChIKeyURNJIPBLYYMBMC-UHFFFAOYSA-N
XLogP6.20
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl] ethaneperoxoate
CID 87391185
3-(4-methoxycyclohexyl)-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazine
CID 141117028
methyl 3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxylate
CID 59852728
3-(oxolan-3-yl)-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazine
CID 141117026
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665
3-[3-(anilinomethyl)cyclobutyl]-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 67416861
3-[8-chloro-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-one
CID 59852819
N-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 11213548
2-[2-(3-phenylmethoxyphenyl)imidazol-1-yl]ethanol
CID 56746066
diethyl 2,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3,5-dicarboxylate
CID 19232497
trans-(1R,2R)-2-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclobutane-1-carboxamide
CID 142682586

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate?
The IUPAC name of [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate (CID 90861392) is [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate?
The canonical SMILES for [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1CC(c2nc(-c3cccc(OCc4ccccc4)c3)n3ccncc23)C1.
What is the InChIKey of [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate?
The InChIKey is URNJIPBLYYMBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-29(2,3)17-26(33)35-24-15-22(16-24)27-25-18-30-12-13-32(25)28(31-27)21-10-7-11-23(14-21)34-19-20-8-5-4-6-9-20/h4-14,18,22,24H,15-17,19H2,1-3H3.
What are the key properties of [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate?
[3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate has a molecular weight of 469.59 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-1-yl]cyclobutyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 90861392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).