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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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).