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

C17H31NO2 — CID 81098154

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H31NO2/c1-3-5-8-14(4-2)16(19)18-12-11-17(20)10-7-6-9-15(17)13-18/h14-15,20H,3-13H2,1-2H3
InChIKeyHYINZLSOXHVTOG-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.36
Rot. Bonds5

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

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one (PubChem CID 81098154) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
PubChem CID81098154
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H31NO2/c1-3-5-8-14(4-2)16(19)18-12-11-17(20)10-7-6-9-15(17)13-18/h14-15,20H,3-13H2,1-2H3
InChIKeyHYINZLSOXHVTOG-UHFFFAOYSA-N
XLogP3.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one (CID 81098154) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one?
The InChIKey is HYINZLSOXHVTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-5-8-14(4-2)16(19)18-12-11-17(20)10-7-6-9-15(17)13-18/h14-15,20H,3-13H2,1-2H3.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-ethylhexan-1-one is sourced from PubChem (CID 81098154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).