(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

C12H21N3O4S — CID 75368500

IUPAC(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C12H21N3O4S/c1-20(17,18)13-4-5-14-11(8-13)9-15(12(14)16)10-2-6-19-7-3-10/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyALKISAAKZMLSKZ-LLVKDONJSA-N
MW303.38 g/mol
LogP-0.45
Rot. Bonds2

About (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one

(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75368500) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75368500
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCS(=O)(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1
InChIInChI=1S/C12H21N3O4S/c1-20(17,18)13-4-5-14-11(8-13)9-15(12(14)16)10-2-6-19-7-3-10/h10-11H,2-9H2,1H3/t11-/m1/s1
InChIKeyALKISAAKZMLSKZ-LLVKDONJSA-N
XLogP-0.45
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75368500) is (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is CS(=O)(=O)N1CCN2C(=O)N(C3CCOCC3)C[C@H]2C1.
What is the InChIKey of (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is ALKISAAKZMLSKZ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-20(17,18)13-4-5-14-11(8-13)9-15(12(14)16)10-2-6-19-7-3-10/h10-11H,2-9H2,1H3/t11-/m1/s1.
What are the key properties of (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 303.38 g/mol, XLogP of -0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-methylsulfonyl-2-(oxan-4-yl)-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75368500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).