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

C10H19N3O4S — CID 75537029

IUPAC(8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOCCN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C10H19N3O4S/c1-17-6-5-11-7-9-8-12(18(2,15)16)3-4-13(9)10(11)14/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyJJYVYQBXMCYCQO-VIFPVBQESA-N
MW277.35 g/mol
LogP-0.99
Rot. Bonds4

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

(8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (PubChem CID 75537029) has the molecular formula C10H19N3O4S and a molecular weight of 277.35 g/mol. Its IUPAC name is (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name(8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
PubChem CID75537029
Molecular FormulaC10H19N3O4S
Molecular Weight277.35 g/mol
Exact Mass277.11
IUPAC Name(8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
SMILESCOCCN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O
InChIInChI=1S/C10H19N3O4S/c1-17-6-5-11-7-9-8-12(18(2,15)16)3-4-13(9)10(11)14/h9H,3-8H2,1-2H3/t9-/m0/s1
InChIKeyJJYVYQBXMCYCQO-VIFPVBQESA-N
XLogP-0.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 5-0.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The IUPAC name of (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one (CID 75537029) is (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is COCCN1C[C@H]2CN(S(C)(=O)=O)CCN2C1=O.
What is the InChIKey of (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
The InChIKey is JJYVYQBXMCYCQO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H19N3O4S/c1-17-6-5-11-7-9-8-12(18(2,15)16)3-4-13(9)10(11)14/h9H,3-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one?
(8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one has a molecular weight of 277.35 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-(2-methoxyethyl)-7-methylsulfonyl-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 75537029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).