2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

C13H23N3O3 — CID 103036588

IUPAC2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOC(C)(C)CCN1CC2CNCCN2C(=O)C1=O
InChIInChI=1S/C13H23N3O3/c1-13(2,19-3)4-6-15-9-10-8-14-5-7-16(10)12(18)11(15)17/h10,14H,4-9H2,1-3H3
InChIKeyXXJJKIQTMCZVDF-UHFFFAOYSA-N
MW269.34 g/mol
LogP-0.56
Rot. Bonds4

About 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione

2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 103036588) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID103036588
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCOC(C)(C)CCN1CC2CNCCN2C(=O)C1=O
InChIInChI=1S/C13H23N3O3/c1-13(2,19-3)4-6-15-9-10-8-14-5-7-16(10)12(18)11(15)17/h10,14H,4-9H2,1-3H3
InChIKeyXXJJKIQTMCZVDF-UHFFFAOYSA-N
XLogP-0.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(3-methoxypropyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732453
2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 113399077
2-nonyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725764
2-[2-(2-hydroxyethoxy)ethyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80733133
(8aS)-2-(4-hydroxy-3,3-dimethylbutyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137382689
2-[2-(oxolan-2-yl)ethyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80731831
2-[(3-methoxyphenyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725758
2-[(6-methoxy-2-pyridinyl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725664
2-[(2,5-dimethylpyrazol-3-yl)methyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732448
2-(pyridin-4-ylmethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80731828
2-(3,4-dioxo-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 80725645

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 103036588) is 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is COC(C)(C)CCN1CC2CNCCN2C(=O)C1=O.
What is the InChIKey of 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is XXJJKIQTMCZVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-13(2,19-3)4-6-15-9-10-8-14-5-7-16(10)12(18)11(15)17/h10,14H,4-9H2,1-3H3.
What are the key properties of 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 269.34 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 103036588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).