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

C17H29NO3 — CID 136534362

IUPAC1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
SMILESO=C(C(O)C1CCCCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H29NO3/c19-15(13-6-2-1-3-7-13)16(20)18-11-10-17(21)9-5-4-8-14(17)12-18/h13-15,19,21H,1-12H2
InChIKeyQIVNERPHIHFWIT-UHFFFAOYSA-N
MW295.42 g/mol
LogP2.08
Rot. Bonds2

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

1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone (PubChem CID 136534362) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone.

Molecular Properties

Compound Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
PubChem CID136534362
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone
SMILESO=C(C(O)C1CCCCC1)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C17H29NO3/c19-15(13-6-2-1-3-7-13)16(20)18-11-10-17(21)9-5-4-8-14(17)12-18/h13-15,19,21H,1-12H2
InChIKeyQIVNERPHIHFWIT-UHFFFAOYSA-N
XLogP2.08
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone 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-cyclohexyl-2-hydroxyethanone?
The IUPAC name of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone (CID 136534362) is 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone.
What is the SMILES notation for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone?
The canonical SMILES for 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone is O=C(C(O)C1CCCCC1)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone?
The InChIKey is QIVNERPHIHFWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c19-15(13-6-2-1-3-7-13)16(20)18-11-10-17(21)9-5-4-8-14(17)12-18/h13-15,19,21H,1-12H2.
What are the key properties of 1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone?
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-cyclohexyl-2-hydroxyethanone has a molecular weight of 295.42 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 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-cyclohexyl-2-hydroxyethanone is sourced from PubChem (CID 136534362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).