Basic information
- Standard SMILES
CC(C)(C)OC(=O)N1CCC[C@H](CSc2c[nH]c(=O)c3ccc(Br)cc23)C1- InChIKey
AYLAAKUTDQLOGP-ZDUSSCGKSA-N- Molecular formula
- C20H25BrN2O3S
- Average molar mass
- 453.4 g/mol
Names & identifiers
- Preferred name
- tert-Butyl (3S)-3-{[(6-bromo-1-oxo-1,2-dihydroisoquinolin-4-yl)sulfanyl]methyl}-piperidine-1-carboxylate
- IUPAC
- tert-butyl (3S)-3-[(6-bromo-1-oxo-2H-isoquinolin-4-yl)sulfanylmethyl]piperidine-1-carboxylate
Names & synonyms
AYLAAKUTDQLOGP-ZDUSSCGKSA-Ntert-Butyl (3S)-3-{[(6-bromo-1-oxo-1,2-dihydroisoquinolin-4-yl)sulfanyl]methyl}-piperidine-1-carboxylate
Database identifiers
- PubChem CID
- 86640976
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 605
Related reactions
1 records
Compound notes
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