4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid

C14H20N2O4 — CID 79941307

IUPAC4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(=O)N2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-10(14(19)20)6-8-15-9-12(17)16-7-4-3-5-11(16)13(15)18/h6,11H,2-5,7-9H2,1H3,(H,19,20)
InChIKeyCNZMEAXKNDDMNY-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.63
Rot. Bonds4

About 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid

4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid (PubChem CID 79941307) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
PubChem CID79941307
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(=O)N2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C14H20N2O4/c1-2-10(14(19)20)6-8-15-9-12(17)16-7-4-3-5-11(16)13(15)18/h6,11H,2-5,7-9H2,1H3,(H,19,20)
InChIKeyCNZMEAXKNDDMNY-UHFFFAOYSA-N
XLogP0.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyclopentyl-2-oxoethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 113448954
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
2-(3-oxobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941128
2-[(2R)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 103935423
2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
CID 79926747
2-(4-oxopentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79940253
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-(2-hydroxyethyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115825034
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propanamide
CID 79938669
2-(3-amino-2-ethoxypropyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941152
2-(4-propan-2-yloxybutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 106009063

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid (CID 79941307) is 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CC(=O)N2CCCCC2C1=O)C(=O)O.
What is the InChIKey of 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid?
The InChIKey is CNZMEAXKNDDMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-2-10(14(19)20)6-8-15-9-12(17)16-7-4-3-5-11(16)13(15)18/h6,11H,2-5,7-9H2,1H3,(H,19,20).
What are the key properties of 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid?
4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 79941307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).