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

C17H23ClN2O — CID 79921870

IUPAC1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCCCN3CC2C)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)14-6-7-16(13(2)21)17(18)9-14/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3
InChIKeyLRXFPBWUXWBESS-UHFFFAOYSA-N
MW306.84 g/mol
LogP3.61
Rot. Bonds2

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

1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone (PubChem CID 79921870) has the molecular formula C17H23ClN2O and a molecular weight of 306.84 g/mol. Its IUPAC name is 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
PubChem CID79921870
Molecular FormulaC17H23ClN2O
Molecular Weight306.84 g/mol
Exact Mass306.15
IUPAC Name1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(N2CC3CCCCN3CC2C)cc1Cl
InChIInChI=1S/C17H23ClN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)14-6-7-16(13(2)21)17(18)9-14/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3
InChIKeyLRXFPBWUXWBESS-UHFFFAOYSA-N
XLogP3.61
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-hydroxy-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone
CID 79922071
2-(4-chloro-3-fluorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79926232
1-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]ethanone
CID 79938459
2-[3-chloro-4-(chloromethyl)phenyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 114064463
3-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)aniline
CID 79931599
3-methyl-2-(4-pyrrolidin-1-ylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79922744
2-[4-(bromomethyl)-2-chlorophenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 107084529
2-[2-chloro-4-(chloromethyl)phenyl]-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 81152383
6-methyl-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyridine-3-carboxylic acid
CID 79920483
3-hydroxy-6-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1,3-dihydroindol-2-one
CID 79929641
2-(2,3-dichlorophenyl)-3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79925914
1-[2-chloro-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 102883913

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone (CID 79921870) is 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone is CC(=O)c1ccc(N2CC3CCCCN3CC2C)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
The InChIKey is LRXFPBWUXWBESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O/c1-12-10-19-8-4-3-5-15(19)11-20(12)14-6-7-16(13(2)21)17(18)9-14/h6-7,9,12,15H,3-5,8,10-11H2,1-2H3.
What are the key properties of 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone?
1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone has a molecular weight of 306.84 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanone is sourced from PubChem (CID 79921870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).