2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one

C16H31N3O — CID 107471575

IUPAC2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C16H31N3O/c1-16(2,3)10-13(11-17)15(20)19-9-8-18-7-5-4-6-14(18)12-19/h13-14H,4-12,17H2,1-3H3
InChIKeyHQFPJVBHOYIHEM-UHFFFAOYSA-N
MW281.44 g/mol
LogP1.69
Rot. Bonds3

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

2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one (PubChem CID 107471575) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
PubChem CID107471575
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(CN)C(=O)N1CCN2CCCCC2C1
InChIInChI=1S/C16H31N3O/c1-16(2,3)10-13(11-17)15(20)19-9-8-18-7-5-4-6-14(18)12-19/h13-14H,4-12,17H2,1-3H3
InChIKeyHQFPJVBHOYIHEM-UHFFFAOYSA-N
XLogP1.69
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-1-one
CID 63168547
4-amino-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methylbutan-1-one
CID 80543021
2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
2-(aminomethyl)-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylpentan-1-one
CID 107472973
2-(aminomethyl)-1-(3-tert-butylpyrrolidin-1-yl)-4,4-dimethylpentan-1-one
CID 107472687
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-methyl-3-oxopropanenitrile
CID 78996345
2-amino-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)pentan-1-one
CID 63167118
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxamide
CID 78942270
(2S)-2-amino-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-1-one;dihydrochloride
CID 119858299
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-4,4-dimethylpentan-1-amine
CID 107473555
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)-3-methylbutanethioamide
CID 79935015

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one?
The IUPAC name of 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) is 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one is CC(C)(C)CC(CN)C(=O)N1CCN2CCCCC2C1.
What is the InChIKey of 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one?
The InChIKey is HQFPJVBHOYIHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-16(2,3)10-13(11-17)15(20)19-9-8-18-7-5-4-6-14(18)12-19/h13-14H,4-12,17H2,1-3H3.
What are the key properties of 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one?
2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one has a molecular weight of 281.44 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-4,4-dimethylpentan-1-one is sourced from PubChem (CID 107471575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).