(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C12H19N5O3S — CID 124812375

IUPAC(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1=O
InChIInChI=1S/C12H19N5O3S/c1-14-8-11(13-9-14)21(19,20)17-6-5-16-4-3-15(2)12(18)10(16)7-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyVRXCEPASZVWCDB-SNVBAGLBSA-N
MW313.38 g/mol
LogP-1.43
Rot. Bonds2

About (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 124812375) has the molecular formula C12H19N5O3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID124812375
Molecular FormulaC12H19N5O3S
Molecular Weight313.38 g/mol
Exact Mass313.12
IUPAC Name(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1=O
InChIInChI=1S/C12H19N5O3S/c1-14-8-11(13-9-14)21(19,20)17-6-5-16-4-3-15(2)12(18)10(16)7-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1
InChIKeyVRXCEPASZVWCDB-SNVBAGLBSA-N
XLogP-1.43
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 5-1.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 124812375) is (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is CN1CCN2CCN(S(=O)(=O)c3cn(C)cn3)C[C@@H]2C1=O.
What is the InChIKey of (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is VRXCEPASZVWCDB-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H19N5O3S/c1-14-8-11(13-9-14)21(19,20)17-6-5-16-4-3-15(2)12(18)10(16)7-17/h8-10H,3-7H2,1-2H3/t10-/m1/s1.
What are the key properties of (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 313.38 g/mol, XLogP of -1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-8-methyl-2-(1-methylimidazol-4-yl)sulfonyl-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 124812375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).