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

C18H25NO2 — CID 81096757

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-7-15(8-6-14)17(20)13-19-11-10-18(21)9-3-2-4-16(18)12-19/h5-8,16,21H,2-4,9-13H2,1H3
InChIKeySWKGORRXOGRHIG-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.80
Rot. Bonds3

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

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone (PubChem CID 81096757) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
PubChem CID81096757
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)CN2CCC3(O)CCCCC3C2)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-7-15(8-6-14)17(20)13-19-11-10-18(21)9-3-2-4-16(18)12-19/h5-8,16,21H,2-4,9-13H2,1H3
InChIKeySWKGORRXOGRHIG-UHFFFAOYSA-N
XLogP2.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone 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 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone (CID 81096757) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)CN2CCC3(O)CCCCC3C2)cc1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone?
The InChIKey is SWKGORRXOGRHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-5-7-15(8-6-14)17(20)13-19-11-10-18(21)9-3-2-4-16(18)12-19/h5-8,16,21H,2-4,9-13H2,1H3.
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-1-(4-methylphenyl)ethanone has a molecular weight of 287.40 g/mol, XLogP of 2.80, 3 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-(4-methylphenyl)ethanone is sourced from PubChem (CID 81096757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).