4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile

C24H27N5O2 — CID 71550425

IUPAC4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2)CC1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C24H27N5O2/c1-16-12-28(13-18-4-2-17(10-25)3-5-18)14-20(16)21-15-29-22(24(30)27-21)11-26-23(29)19-6-8-31-9-7-19/h2-5,11,15-16,19-20H,6-9,12-14H2,1H3,(H,27,30)
InChIKeyABTJJKXVCBVRJS-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.02
Rot. Bonds4

About 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile

4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 71550425) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID71550425
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
SMILESCC1CN(Cc2ccc(C#N)cc2)CC1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIInChI=1S/C24H27N5O2/c1-16-12-28(13-18-4-2-17(10-25)3-5-18)14-20(16)21-15-29-22(24(30)27-21)11-26-23(29)19-6-8-31-9-7-19/h2-5,11,15-16,19-20H,6-9,12-14H2,1H3,(H,27,30)
InChIKeyABTJJKXVCBVRJS-UHFFFAOYSA-N
XLogP3.02
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[1-(cyclohexylmethyl)-4-methylpyrrolidin-3-yl]-3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 71550717
2-[(4S)-1-[[4-(dimethylamino)phenyl]methyl]-4-methylpyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621747
6-[4-methyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]-3-phenyl-7H-imidazo[1,5-a]pyrazin-8-one
CID 71549461
2-[1-[(4-chlorophenyl)methyl]-4-methylpyrrolidin-3-yl]-7-(4,4-difluorocyclohexyl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136621736
2-[4-methyl-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 78147512
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;quinoxaline-6-carbaldehyde
CID 157316707
4-isocyanobenzoic acid;4-[3-methyl-4-[7-(oxan-4-yl)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-2-yl]pyrrolidine-1-carbonyl]benzonitrile;2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 160866743
3-(oxan-4-yl)-7H-imidazo[1,5-a]pyrazin-8-one
CID 122652231
2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-(1-ethylsulfonylpiperidin-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-(1-benzyl-4-methylpyrrolidin-3-yl)-7-piperidin-4-yl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;methane
CID 158432315
2-[[3-[(4-hydroxyphenoxy)methyl]azetidin-1-yl]methyl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 136592920
2-(4-methylpyrrolidin-3-yl)-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;2-[4-methyl-1-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]pyrrolidin-3-yl]-7-(oxan-4-yl)-3H-imidazo[5,1-f][1,2,4]triazin-4-one;4-(trifluoromethyl)pyrimidine-2-carbaldehyde
CID 159558200
4-[[4-(morpholine-4-carbonyl)piperidin-1-yl]methyl]benzonitrile
CID 4531486

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile (CID 71550425) is 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile is CC1CN(Cc2ccc(C#N)cc2)CC1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1.
What is the InChIKey of 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is ABTJJKXVCBVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-12-28(13-18-4-2-17(10-25)3-5-18)14-20(16)21-15-29-22(24(30)27-21)11-26-23(29)19-6-8-31-9-7-19/h2-5,11,15-16,19-20H,6-9,12-14H2,1H3,(H,27,30).
What are the key properties of 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile?
4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 417.51 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-4-[3-(oxan-4-yl)-8-oxo-7H-imidazo[1,5-a]pyrazin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 71550425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).