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

C11H19N3O3 — CID 113399077

IUPAC2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCC(O)CCN1CC2CNCCN2C(=O)C1=O
InChIInChI=1S/C11H19N3O3/c1-8(15)2-4-13-7-9-6-12-3-5-14(9)11(17)10(13)16/h8-9,12,15H,2-7H2,1H3
InChIKeyBSUVZEGYZKVUNO-UHFFFAOYSA-N
MW241.29 g/mol
LogP-1.60
Rot. Bonds3

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

2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (PubChem CID 113399077) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.

Molecular Properties

Compound Name2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
PubChem CID113399077
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
SMILESCC(O)CCN1CC2CNCCN2C(=O)C1=O
InChIInChI=1S/C11H19N3O3/c1-8(15)2-4-13-7-9-6-12-3-5-14(9)11(17)10(13)16/h8-9,12,15H,2-7H2,1H3
InChIKeyBSUVZEGYZKVUNO-UHFFFAOYSA-N
XLogP-1.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 5-1.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732924
2-nonyl-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725764
2-(3-methoxypropyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80732453
2-[2-(2-hydroxyethoxy)ethyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80733133
2-(3-methoxy-3-methylbutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 103036588
2-(3,4-dioxo-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl)-N-(3-methylbutan-2-yl)acetamide
CID 80725647
2-[2-(oxolan-2-yl)ethyl]-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80731831
2-(2-methylpropyl)-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 86811793
2-(2-morpholin-4-yl-2-oxoethyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione
CID 80725657
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-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The IUPAC name of 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione (CID 113399077) is 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione.
What is the SMILES notation for 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The canonical SMILES for 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is CC(O)CCN1CC2CNCCN2C(=O)C1=O.
What is the InChIKey of 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
The InChIKey is BSUVZEGYZKVUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(15)2-4-13-7-9-6-12-3-5-14(9)11(17)10(13)16/h8-9,12,15H,2-7H2,1H3.
What are the key properties of 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione?
2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione has a molecular weight of 241.29 g/mol, XLogP of -1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutyl)-1,6,7,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-3,4-dione is sourced from PubChem (CID 113399077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).