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

C17H23BrN2O — CID 79919095

IUPAC3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CCN2CCCCC2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c18-15-6-4-14(5-7-15)17(21)8-10-19-11-12-20-9-2-1-3-16(20)13-19/h4-7,16H,1-3,8-13H2
InChIKeyQUFJUIMYRWFNJI-UHFFFAOYSA-N
MW351.29 g/mol
LogP3.19
Rot. Bonds4

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

3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one (PubChem CID 79919095) has the molecular formula C17H23BrN2O and a molecular weight of 351.29 g/mol. Its IUPAC name is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
PubChem CID79919095
Molecular FormulaC17H23BrN2O
Molecular Weight351.29 g/mol
Exact Mass350.10
IUPAC Name3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one
SMILESO=C(CCN1CCN2CCCCC2C1)c1ccc(Br)cc1
InChIInChI=1S/C17H23BrN2O/c18-15-6-4-14(5-7-15)17(21)8-10-19-11-12-20-9-2-1-3-16(20)13-19/h4-7,16H,1-3,8-13H2
InChIKeyQUFJUIMYRWFNJI-UHFFFAOYSA-N
XLogP3.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyclohexylpiperazin-1-yl)-1-phenylpropan-1-one
CID 166604154
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CID 91986243
1-(4-bromophenyl)-3-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228840
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
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1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-piperazin-1-ylpropan-1-one
CID 79932789
1-(4-bromophenyl)-3-[2-(4-bromophenyl)morpholin-4-yl]propan-1-one
CID 10766089
1-(4-bromophenyl)-2-(3-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 63170407
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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)-1-(4-bromophenyl)propan-1-one?
The IUPAC name of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one (CID 79919095) is 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one.
What is the SMILES notation for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one?
The canonical SMILES for 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one is O=C(CCN1CCN2CCCCC2C1)c1ccc(Br)cc1.
What is the InChIKey of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one?
The InChIKey is QUFJUIMYRWFNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O/c18-15-6-4-14(5-7-15)17(21)8-10-19-11-12-20-9-2-1-3-16(20)13-19/h4-7,16H,1-3,8-13H2.
What are the key properties of 3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one?
3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(4-bromophenyl)propan-1-one has a molecular weight of 351.29 g/mol, XLogP of 3.19, 4 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)-1-(4-bromophenyl)propan-1-one is sourced from PubChem (CID 79919095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).