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

C16H18N4O — CID 137385727

IUPAC1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)CC1
InChIInChI=1S/C16H18N4O/c17-11-16(5-6-16)12-1-3-13(4-2-12)20-10-14-9-18-7-8-19(14)15(20)21/h1-4,14,18H,5-10H2/t14-/m0/s1
InChIKeyWLFVOVIMSSHPFD-AWEZNQCLSA-N
MW282.35 g/mol
LogP1.46
Rot. Bonds2

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

1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 137385727) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID137385727
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)CC1
InChIInChI=1S/C16H18N4O/c17-11-16(5-6-16)12-1-3-13(4-2-12)20-10-14-9-18-7-8-19(14)15(20)21/h1-4,14,18H,5-10H2/t14-/m0/s1
InChIKeyWLFVOVIMSSHPFD-AWEZNQCLSA-N
XLogP1.46
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile (CID 137385727) is 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(N3C[C@@H]4CNCCN4C3=O)cc2)CC1.
What is the InChIKey of 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is WLFVOVIMSSHPFD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18N4O/c17-11-16(5-6-16)12-1-3-13(4-2-12)20-10-14-9-18-7-8-19(14)15(20)21/h1-4,14,18H,5-10H2/t14-/m0/s1.
What are the key properties of 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 137385727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).