Basic information
- Standard SMILES
CCOc1ccc(C2=NN(C3CCN(C(C)=O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC- InChIKey
NHVCANZLYPMKSR-LEWJYISDSA-N- Molecular formula
- C25H33N3O4
- Average molar mass
- 439.5 g/mol
- Monoisotopic mass
- 439.24710654
Names & identifiers
- Preferred name
- (4aS,8aR)-2-(1-Acetyl-piperidin-4-yl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
- IUPAC
- (4aS,8aR)-2-(1-acetylpiperidin-4-yl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
Names & synonyms
SCHEMBL2881703NHVCANZLYPMKSR-LEWJYISDSA-N(4aS,8aR)-2-(1-Acetyl-piperidin-4-yl)-4-(3,4-diethoxyphenyl)-4a,5,8,8a-tetrahydro-2H-phthalazin-1-one
Database identifiers
- PubChem CID
- 10216799
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 71.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 743
Related reactions
1 records
Compound notes
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