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

C16H22N2O3 — CID 79917562

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCN2CCCCC2C1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H22N2O3/c19-14-5-4-12(9-15(14)20)16(21)11-17-7-8-18-6-2-1-3-13(18)10-17/h4-5,9,13,19-20H,1-3,6-8,10-11H2
InChIKeyKZWSAUGMJNSZNA-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.45
Rot. Bonds3

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

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 79917562) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID79917562
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(CN1CCN2CCCCC2C1)c1ccc(O)c(O)c1
InChIInChI=1S/C16H22N2O3/c19-14-5-4-12(9-15(14)20)16(21)11-17-7-8-18-6-2-1-3-13(18)10-17/h4-5,9,13,19-20H,1-3,6-8,10-11H2
InChIKeyKZWSAUGMJNSZNA-UHFFFAOYSA-N
XLogP1.45
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-1-(3,4-difluorophenyl)ethanone
CID 79943652
1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3,4-dimethylphenyl)ethanone
CID 63150899
1-(4-methylphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170265
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
1-(4-chlorophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170716
1-phenyl-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170628
1-(3-bromophenyl)-2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170629
1-(5-fluoro-2-hydroxyphenyl)-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63170090
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone (CID 79917562) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone is O=C(CN1CCN2CCCCC2C1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is KZWSAUGMJNSZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-14-5-4-12(9-15(14)20)16(21)11-17-7-8-18-6-2-1-3-13(18)10-17/h4-5,9,13,19-20H,1-3,6-8,10-11H2.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 290.36 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 79917562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).