2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide

C26H32N2O4 — CID 663660

IUPAC2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C26H32N2O4/c1-17-6-8-21(18(2)13-17)27-24(29)15-28-12-11-26(30)10-4-3-5-20(26)25(28)19-7-9-22-23(14-19)32-16-31-22/h6-9,13-14,20,25,30H,3-5,10-12,15-16H2,1-2H3,(H,27,29)
InChIKeyURXXWCUIYWGBRM-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.34
Rot. Bonds4

About 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide

2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 663660) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID663660
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc3c(c2)OCO3)c(C)c1
InChIInChI=1S/C26H32N2O4/c1-17-6-8-21(18(2)13-17)27-24(29)15-28-12-11-26(30)10-4-3-5-20(26)25(28)19-7-9-22-23(14-19)32-16-31-22/h6-9,13-14,20,25,30H,3-5,10-12,15-16H2,1-2H3,(H,27,29)
InChIKeyURXXWCUIYWGBRM-UHFFFAOYSA-N
XLogP4.34
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide 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-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide (CID 663660) is 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc3c(c2)OCO3)c(C)c1.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
The InChIKey is URXXWCUIYWGBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-17-6-8-21(18(2)13-17)27-24(29)15-28-12-11-26(30)10-4-3-5-20(26)25(28)19-7-9-22-23(14-19)32-16-31-22/h6-9,13-14,20,25,30H,3-5,10-12,15-16H2,1-2H3,(H,27,29).
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide?
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 436.55 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 663660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).