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

C15H18N4O2 — CID 79096075

IUPAC2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
SMILESCOc1ccc(CN2CCN3C(=O)NCC3C2)cc1C#N
InChIInChI=1S/C15H18N4O2/c1-21-14-3-2-11(6-12(14)7-16)9-18-4-5-19-13(10-18)8-17-15(19)20/h2-3,6,13H,4-5,8-10H2,1H3,(H,17,20)
InChIKeyZQLRCZGFDZHSFE-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.78
Rot. Bonds3

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

2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile (PubChem CID 79096075) has the molecular formula C15H18N4O2 and a molecular weight of 286.34 g/mol. Its IUPAC name is 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
PubChem CID79096075
Molecular FormulaC15H18N4O2
Molecular Weight286.34 g/mol
Exact Mass286.14
IUPAC Name2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile
SMILESCOc1ccc(CN2CCN3C(=O)NCC3C2)cc1C#N
InChIInChI=1S/C15H18N4O2/c1-21-14-3-2-11(6-12(14)7-16)9-18-4-5-19-13(10-18)8-17-15(19)20/h2-3,6,13H,4-5,8-10H2,1H3,(H,17,20)
InChIKeyZQLRCZGFDZHSFE-UHFFFAOYSA-N
XLogP0.78
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-5-[(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

4-[[(8aS)-3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl]methyl]benzonitrile
CID 75368544
7-[(5-bromo-2-methoxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091276
2-methoxy-5-[(5-oxo-1,4-diazepan-1-yl)methyl]benzonitrile
CID 65344217
(8aR)-7-[[4-(difluoromethoxy)-3-fluorophenyl]methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 97144731
(8aS)-7-[(6-methoxy-3-pyridinyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 75537041
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
7-[(4-hydroxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82974652
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
5-[[5-(2,2-dimethylpropyl)-2,6-dioxo-1,3-diazinan-1-yl]methyl]-2-methoxybenzonitrile
CID 167785709
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile (CID 79096075) is 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile is COc1ccc(CN2CCN3C(=O)NCC3C2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile?
The InChIKey is ZQLRCZGFDZHSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-21-14-3-2-11(6-12(14)7-16)9-18-4-5-19-13(10-18)8-17-15(19)20/h2-3,6,13H,4-5,8-10H2,1H3,(H,17,20).
What are the key properties of 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile?
2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile has a molecular weight of 286.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzonitrile is sourced from PubChem (CID 79096075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).