(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C12H23N3O2 — CID 137382689

IUPAC(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(CO)CCN1C[C@@H]2CNCCN2C1=O
InChIInChI=1S/C12H23N3O2/c1-12(2,9-16)3-5-14-8-10-7-13-4-6-15(10)11(14)17/h10,13,16H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyIDXXWARPUKEXPE-JTQLQIEISA-N
MW241.33 g/mol
LogP0.10
Rot. Bonds4

About (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 137382689) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID137382689
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Name(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESCC(C)(CO)CCN1C[C@@H]2CNCCN2C1=O
InChIInChI=1S/C12H23N3O2/c1-12(2,9-16)3-5-14-8-10-7-13-4-6-15(10)11(14)17/h10,13,16H,3-9H2,1-2H3/t10-/m0/s1
InChIKeyIDXXWARPUKEXPE-JTQLQIEISA-N
XLogP0.10
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 137382689) is (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is CC(C)(CO)CCN1C[C@@H]2CNCCN2C1=O.
What is the InChIKey of (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is IDXXWARPUKEXPE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23N3O2/c1-12(2,9-16)3-5-14-8-10-7-13-4-6-15(10)11(14)17/h10,13,16H,3-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 241.33 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 137382689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).