4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile

C14H16N4O — CID 75368544

IUPAC4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1
InChIInChI=1S/C14H16N4O/c15-7-11-1-3-12(4-2-11)9-17-5-6-18-13(10-17)8-16-14(18)19/h1-4,13H,5-6,8-10H2,(H,16,19)/t13-/m0/s1
InChIKeyAIFRASUHXHCRKC-ZDUSSCGKSA-N
MW256.31 g/mol
LogP0.77
Rot. Bonds2

About 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile

4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile (PubChem CID 75368544) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
PubChem CID75368544
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1
InChIInChI=1S/C14H16N4O/c15-7-11-1-3-12(4-2-11)9-17-5-6-18-13(10-17)8-16-14(18)19/h1-4,13H,5-6,8-10H2,(H,16,19)/t13-/m0/s1
InChIKeyAIFRASUHXHCRKC-ZDUSSCGKSA-N
XLogP0.77
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile with MolForge

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Related Compounds

7-[(4-hydroxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82974652
2-[4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]phenyl]acetic acid
CID 105346095
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
CID 79096075
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
CID 79091401
4-[(3-benzyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][1,4]benzodiazepin-6-yl)methyl]benzonitrile
CID 67001933
(8aS)-7-[(6-methoxy-3-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75537041
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
(8aR)-7-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 97144731
(8aR)-7-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 99823948
4-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)benzonitrile
CID 115313676
7-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75515100
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862

Frequently Asked Questions

What is the IUPAC name of 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile (CID 75368544) is 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN3C(=O)NC[C@H]3C2)cc1.
What is the InChIKey of 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile?
The InChIKey is AIFRASUHXHCRKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N4O/c15-7-11-1-3-12(4-2-11)9-17-5-6-18-13(10-17)8-16-14(18)19/h1-4,13H,5-6,8-10H2,(H,16,19)/t13-/m0/s1.
What are the key properties of 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile?
4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile has a molecular weight of 256.31 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 75368544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).