2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone

C17H30N2O2 — CID 81107738

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CN2CCC3(O)CCCCC3C2)C1
InChIInChI=1S/C17H30N2O2/c1-14-5-4-9-19(11-14)16(20)13-18-10-8-17(21)7-3-2-6-15(17)12-18/h14-15,21H,2-13H2,1H3
InChIKeyDFIUYNZNKYOYOT-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.87
Rot. Bonds2

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone (PubChem CID 81107738) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone
PubChem CID81107738
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(C(=O)CN2CCC3(O)CCCCC3C2)C1
InChIInChI=1S/C17H30N2O2/c1-14-5-4-9-19(11-14)16(20)13-18-10-8-17(21)7-3-2-6-15(17)12-18/h14-15,21H,2-13H2,1H3
InChIKeyDFIUYNZNKYOYOT-UHFFFAOYSA-N
XLogP1.87
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroxy-4-methylazepan-1-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 107407870
3-amino-1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324601
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-cyclopropyl-N-ethylacetamide
CID 81115110
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N,N-bis(prop-2-enyl)acetamide
CID 81108069
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
CID 81096757
2-[3-(methylamino)pyrrolidin-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 115300483
2-[[1-(hydroxymethyl)-4-methylcyclohexyl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81107504
2-octyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81115421
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)ethyl]acetamide
CID 81115640
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 81096702
2-[1-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]piperidin-3-yl]acetic acid
CID 62689102

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone (CID 81107738) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(C(=O)CN2CCC3(O)CCCCC3C2)C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is DFIUYNZNKYOYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-14-5-4-9-19(11-14)16(20)13-18-10-8-17(21)7-3-2-6-15(17)12-18/h14-15,21H,2-13H2,1H3.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 294.44 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 81107738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).