Basic information
- Standard SMILES
CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2c1CCCC2- InChIKey
SWQKHAVOZFBUOI-UHFFFAOYSA-N- Molecular formula
- C19H23NO4S
- Average molar mass
- 361.5 g/mol
Names & identifiers
- Preferred name
- US10023592, Example 216
- IUPAC
- 4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
Names & synonyms
CHEMBL5971693SCHEMBL16651138SCHEMBL29848771SWQKHAVOZFBUOI-UHFFFAOYSA-NBDBM285171US10023592, Example 2164-(2-ethoxy-5-methylsulfonylphenyl)-2- methyl-5,6,7,8-tetrahydro-isoquinolin-1-one4-(2-ethoxy-5-methylsulfonylphenyl)-2-methyl-5,6,7,8-tetrahydroisoquinolin-1-one
Database identifiers
- PubChem CID
- 118022012
- ChEMBL
CHEMBL5971693
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 701
Related reactions
2 records
Compound notes
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