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

C12H21N3O2 — CID 79941227

IUPAC2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESNCCCCN1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C12H21N3O2/c13-6-2-4-7-14-9-11(16)15-8-3-1-5-10(15)12(14)17/h10H,1-9,13H2
InChIKeyFELNILGZVAQHAW-UHFFFAOYSA-N
MW239.32 g/mol
LogP-0.05
Rot. Bonds4

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

2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 79941227) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID79941227
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESNCCCCN1CC(=O)N2CCCCC2C1=O
InChIInChI=1S/C12H21N3O2/c13-6-2-4-7-14-9-11(16)15-8-3-1-5-10(15)12(14)17/h10H,1-9,13H2
InChIKeyFELNILGZVAQHAW-UHFFFAOYSA-N
XLogP-0.05
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanehydrazide
CID 79937971
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-[3-(tert-butylamino)propyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79940209
4-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)butanenitrile
CID 115825026
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
2-(2-piperazin-1-ylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941252

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 79941227) is 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is NCCCCN1CC(=O)N2CCCCC2C1=O.
What is the InChIKey of 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is FELNILGZVAQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c13-6-2-4-7-14-9-11(16)15-8-3-1-5-10(15)12(14)17/h10H,1-9,13H2.
What are the key properties of 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 239.32 g/mol, XLogP of -0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79941227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).