(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

C12H18N6O2 — CID 95131252

IUPAC(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)Cn3cncn3)C[C@H]2C1=O
InChIInChI=1S/C12H18N6O2/c1-15-2-3-16-4-5-17(6-10(16)12(15)20)11(19)7-18-9-13-8-14-18/h8-10H,2-7H2,1H3/t10-/m0/s1
InChIKeyDIUFUUOWNWAOEE-JTQLQIEISA-N
MW278.32 g/mol
LogP-1.74
Rot. Bonds2

About (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one

(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (PubChem CID 95131252) has the molecular formula C12H18N6O2 and a molecular weight of 278.32 g/mol. Its IUPAC name is (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
PubChem CID95131252
Molecular FormulaC12H18N6O2
Molecular Weight278.32 g/mol
Exact Mass278.15
IUPAC Name(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
SMILESCN1CCN2CCN(C(=O)Cn3cncn3)C[C@H]2C1=O
InChIInChI=1S/C12H18N6O2/c1-15-2-3-16-4-5-17(6-10(16)12(15)20)11(19)7-18-9-13-8-14-18/h8-10H,2-7H2,1H3/t10-/m0/s1
InChIKeyDIUFUUOWNWAOEE-JTQLQIEISA-N
XLogP-1.74
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-1.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one (CID 95131252) is (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is CN1CCN2CCN(C(=O)Cn3cncn3)C[C@H]2C1=O.
What is the InChIKey of (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
The InChIKey is DIUFUUOWNWAOEE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N6O2/c1-15-2-3-16-4-5-17(6-10(16)12(15)20)11(19)7-18-9-13-8-14-18/h8-10H,2-7H2,1H3/t10-/m0/s1.
What are the key properties of (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one?
(9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one has a molecular weight of 278.32 g/mol, XLogP of -1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-methyl-2-[2-(1,2,4-triazol-1-yl)acetyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 95131252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).