[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate

C30H40N4O4 — CID 147684838

IUPAC[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate
SMILESCCC[C@H](C)OC(=O)Cc1ccc(-c2nc(C3CCC(CNC(C)=O)CC3)n3ccnc(C)c23)cc1OC
InChIInChI=1S/C30H40N4O4/c1-6-7-19(2)38-27(36)17-24-12-13-25(16-26(24)37-5)28-29-20(3)31-14-15-34(29)30(33-28)23-10-8-22(9-11-23)18-32-21(4)35/h12-16,19,22-23H,6-11,17-18H2,1-5H3,(H,32,35)/t19-,22?,23?/m0/s1
InChIKeyGPUZLUPKQZLDHB-BVVFMGSASA-N
MW520.67 g/mol
LogP5.40
Rot. Bonds10

About [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate

[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate (PubChem CID 147684838) has the molecular formula C30H40N4O4 and a molecular weight of 520.67 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate.

Molecular Properties

Compound Name[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate
PubChem CID147684838
Molecular FormulaC30H40N4O4
Molecular Weight520.67 g/mol
Exact Mass520.30
IUPAC Name[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate
SMILESCCC[C@H](C)OC(=O)Cc1ccc(-c2nc(C3CCC(CNC(C)=O)CC3)n3ccnc(C)c23)cc1OC
InChIInChI=1S/C30H40N4O4/c1-6-7-19(2)38-27(36)17-24-12-13-25(16-26(24)37-5)28-29-20(3)31-14-15-34(29)30(33-28)23-10-8-22(9-11-23)18-32-21(4)35/h12-16,19,22-23H,6-11,17-18H2,1-5H3,(H,32,35)/t19-,22?,23?/m0/s1
InChIKeyGPUZLUPKQZLDHB-BVVFMGSASA-N
XLogP5.40
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-pentan-2-yl] 2-[2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]acetate
CID 160789177
[(2S)-pentan-2-yl] N-[2-methoxy-4-[8-methyl-3-(4-morpholin-4-ylcyclohexyl)imidazo[1,5-a]pyrazin-1-yl]phenyl]carbamate
CID 53345533
[(2S)-pentan-2-yl] N-[2-methoxy-4-[3-[(3S)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-8-methylimidazo[1,5-a]pyrazin-1-yl]phenyl]carbamate
CID 53345315
pentan-2-yl N-[4-[3-(azetidin-1-yl)-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]carbamate
CID 67364139
2-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-(4-methoxy-1-methylindol-2-yl)ethanone
CID 149356372
2-[2-methoxy-4-[8-methyl-3-(oxan-4-yl)imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-(1-methylindol-2-yl)ethanone
CID 158272848
N-[[4-[8-amino-1-(3-phenylmethoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]methyl]acetamide
CID 11213548
N-[4-[3-[4-(3,3-difluoroazetidin-1-yl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]-1-methylindole-2-carboxamide
CID 53345843
1-(4-methoxy-1-methylindol-2-yl)-2-[2-methoxy-4-[8-methyl-3-[(3S)-1-(oxan-4-yl)pyrrolidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]ethanone
CID 160751809
6-methoxy-N-[2-methoxy-4-[8-methyl-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1H-indazole-3-carboxamide
CID 53346066
4-methoxy-N-[2-methoxy-4-[3-[4-[2-methoxyethyl(methyl)amino]cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]phenyl]-1-methylindole-2-carboxamide
CID 53345738
1-(3-butoxy-4-methoxyphenyl)-8-chloro-3-cyclobutylimidazo[1,5-a]pyrazine
CID 88907381

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate?
The IUPAC name of [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate (CID 147684838) is [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate.
What is the SMILES notation for [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate?
The canonical SMILES for [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate is CCC[C@H](C)OC(=O)Cc1ccc(-c2nc(C3CCC(CNC(C)=O)CC3)n3ccnc(C)c23)cc1OC.
What is the InChIKey of [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate?
The InChIKey is GPUZLUPKQZLDHB-BVVFMGSASA-N. The full InChI is InChI=1S/C30H40N4O4/c1-6-7-19(2)38-27(36)17-24-12-13-25(16-26(24)37-5)28-29-20(3)31-14-15-34(29)30(33-28)23-10-8-22(9-11-23)18-32-21(4)35/h12-16,19,22-23H,6-11,17-18H2,1-5H3,(H,32,35)/t19-,22?,23?/m0/s1.
What are the key properties of [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate?
[(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate has a molecular weight of 520.67 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-pentan-2-yl] 2-[4-[3-[4-(acetamidomethyl)cyclohexyl]-8-methylimidazo[1,5-a]pyrazin-1-yl]-2-methoxyphenyl]acetate is sourced from PubChem (CID 147684838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).