(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride

C12H25Cl2N3O — CID 119890370

IUPAC(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
SMILESCC1CN2CCCCC2CN1C(=O)[C@H](C)N.Cl.Cl
InChIInChI=1S/C12H23N3O.2ClH/c1-9-7-14-6-4-3-5-11(14)8-15(9)12(16)10(2)13;;/h9-11H,3-8,13H2,1-2H3;2*1H/t9?,10-,11?;;/m0../s1
InChIKeyWNXQFRZIHSZLFN-BPURKXACSA-N
MW298.26 g/mol
LogP1.26
Rot. Bonds1

About (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride

(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride (PubChem CID 119890370) has the molecular formula C12H25Cl2N3O and a molecular weight of 298.26 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
PubChem CID119890370
Molecular FormulaC12H25Cl2N3O
Molecular Weight298.26 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
SMILESCC1CN2CCCCC2CN1C(=O)[C@H](C)N.Cl.Cl
InChIInChI=1S/C12H23N3O.2ClH/c1-9-7-14-6-4-3-5-11(14)8-15(9)12(16)10(2)13;;/h9-11H,3-8,13H2,1-2H3;2*1H/t9?,10-,11?;;/m0../s1
InChIKeyWNXQFRZIHSZLFN-BPURKXACSA-N
XLogP1.26
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride with MolForge

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Related Compounds

5-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)hexan-1-one
CID 82851880
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
ethyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 78992352
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
3-methyl-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)butanethioamide
CID 79938610
6-amino-4-methyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)hexan-1-one
CID 79931507
N'-hydroxy-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)butanimidamide
CID 79925192
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pentane-1,4-dione
CID 79931310
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
3-[(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carbonyl)amino]butanoic acid
CID 79935748
2-(4-aminocyclohexyl)-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethanone
CID 79919210

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride (CID 119890370) is (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride is CC1CN2CCCCC2CN1C(=O)[C@H](C)N.Cl.Cl.
What is the InChIKey of (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride?
The InChIKey is WNXQFRZIHSZLFN-BPURKXACSA-N. The full InChI is InChI=1S/C12H23N3O.2ClH/c1-9-7-14-6-4-3-5-11(14)8-15(9)12(16)10(2)13;;/h9-11H,3-8,13H2,1-2H3;2*1H/t9?,10-,11?;;/m0../s1.
What are the key properties of (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride has a molecular weight of 298.26 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119890370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).