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

C12H19N3O — CID 78996345

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C12H19N3O/c1-10(8-13)12(16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-7,9H2,1H3
InChIKeyVYHXUOMTNTXLSQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.84
Rot. Bonds1

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

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile (PubChem CID 78996345) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile
PubChem CID78996345
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile
SMILESCC(C#N)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C12H19N3O/c1-10(8-13)12(16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-7,9H2,1H3
InChIKeyVYHXUOMTNTXLSQ-UHFFFAOYSA-N
XLogP0.84
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)-3-methylbutanenitrile
CID 55164253
4-amino-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylbutan-1-one
CID 80543021
1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-(azetidin-3-yl)propan-1-one
CID 116676460
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methoxypropan-1-one
CID 115597897
(2R)-1-[(9aR)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-aminopentan-1-one
CID 93371854
2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
CID 107471575
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
2-bromo-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 107905215
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propanenitrile
CID 79931948
2-[1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl(methyl)amino]propanoic acid
CID 79934908

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile (CID 78996345) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile is CC(C#N)C(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile?
The InChIKey is VYHXUOMTNTXLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-10(8-13)12(16)15-7-6-14-5-3-2-4-11(14)9-15/h10-11H,2-7,9H2,1H3.
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile has a molecular weight of 221.30 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile is sourced from PubChem (CID 78996345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).