Basic information
- Standard SMILES
COc1cc(N2CCc3cc(O)ccc3C2=O)ccc1N1CCCN(CC(C)(C)O)CC1- InChIKey
ICLVSHFNUHVCHB-UHFFFAOYSA-N- Molecular formula
- C25H33N3O4
- Average molar mass
- 439.5 g/mol
Names & identifiers
- Preferred name
- 6-Hydroxy-2-{4-[4-(2-hydroxy-2-methyl-propyl)-[1,4]diazepan-1-yl]-3-methoxy-phenyl}-3,4-dihydro-2H-isoquinolin-1-one
- IUPAC
- 6-hydroxy-2-[4-[4-(2-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]-3-methoxyphenyl]-3,4-dihydroisoquinolin-1-one
Names & synonyms
SCHEMBL4287504ICLVSHFNUHVCHB-UHFFFAOYSA-N6-Hydroxy-2-{4-[4-(2-hydroxy-2-methyl-propyl)-[1,4]diazepan-1-yl]-3-methoxy-phenyl}-3,4-dihydro-2H-isoquinolin-1-one
Database identifiers
- PubChem CID
- 68987973
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 76.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 645
Related reactions
2 records
Compound notes
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