1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

C27H26N4O2 — CID 166968967

IUPAC1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3n2C=CNC3C)C1
InChIInChI=1S/C27H26N4O2/c1-3-7-24(32)30-16-14-21(18-30)27-29-25(26-19(2)28-15-17-31(26)27)20-10-12-23(13-11-20)33-22-8-5-4-6-9-22/h4-6,8-13,15,17,19,21,28H,14,16,18H2,1-2H3
InChIKeySDPBNUKLKKLBAS-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.77
Rot. Bonds4

About 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one

1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (PubChem CID 166968967) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
PubChem CID166968967
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3n2C=CNC3C)C1
InChIInChI=1S/C27H26N4O2/c1-3-7-24(32)30-16-14-21(18-30)27-29-25(26-19(2)28-15-17-31(26)27)20-10-12-23(13-11-20)33-22-8-5-4-6-9-22/h4-6,8-13,15,17,19,21,28H,14,16,18H2,1-2H3
InChIKeySDPBNUKLKKLBAS-UHFFFAOYSA-N
XLogP4.77
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;1-[(3S)-3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658227
ethane;1-[3-[[3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]but-2-yn-1-one
CID 159658228
7-(1-but-2-ynoylpyrrolidin-3-yl)-2-[4-(4-fluorophenoxy)phenyl]-5H-imidazo[1,2-b]pyrazole-3-carboxamide
CID 164626111
1-[(2S)-2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409222
1-[2-[1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 130409223
3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazine-8-carboxamide
CID 135338251
1-[(3R)-3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 135338274
1-[3-[5-cyclobutyloxy-1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 139465888
6-(4-but-2-ynoylpiperazin-1-yl)-2-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 145372173
7-amino-3-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 138628789
1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
CID 135337654
1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 129032208

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one (CID 166968967) is 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC(c2nc(-c3ccc(Oc4ccccc4)cc3)c3n2C=CNC3C)C1.
What is the InChIKey of 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
The InChIKey is SDPBNUKLKKLBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c1-3-7-24(32)30-16-14-21(18-30)27-29-25(26-19(2)28-15-17-31(26)27)20-10-12-23(13-11-20)33-22-8-5-4-6-9-22/h4-6,8-13,15,17,19,21,28H,14,16,18H2,1-2H3.
What are the key properties of 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one?
1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one has a molecular weight of 438.53 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-methyl-1-(4-phenoxyphenyl)-7,8-dihydroimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 166968967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).