1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one

C13H22N2O — CID 78992321

IUPAC1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC2CCCCN2CC1C
InChIInChI=1S/C13H22N2O/c1-3-6-13(16)15-10-12-7-4-5-8-14(12)9-11(15)2/h3,6,11-12H,4-5,7-10H2,1-2H3
InChIKeyOVIJQMMWDYFWMY-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.65
Rot. Bonds1

About 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one

1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one (PubChem CID 78992321) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
PubChem CID78992321
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC2CCCCN2CC1C
InChIInChI=1S/C13H22N2O/c1-3-6-13(16)15-10-12-7-4-5-8-14(12)9-11(15)2/h3,6,11-12H,4-5,7-10H2,1-2H3
InChIKeyOVIJQMMWDYFWMY-UHFFFAOYSA-N
XLogP1.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one?
The IUPAC name of 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one (CID 78992321) is 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one.
What is the SMILES notation for 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one?
The canonical SMILES for 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one is CC=CC(=O)N1CC2CCCCN2CC1C.
What is the InChIKey of 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one?
The InChIKey is OVIJQMMWDYFWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-6-13(16)15-10-12-7-4-5-8-14(12)9-11(15)2/h3,6,11-12H,4-5,7-10H2,1-2H3.
What are the key properties of 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one?
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)but-2-en-1-one is sourced from PubChem (CID 78992321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).