Basic information
- Standard SMILES
CCOc1ccc(C2=NN(C3CCN(C(=O)CCCC(=O)O)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OCC- InChIKey
HPAKPHNDMHWESA-FCHUYYIVSA-N- Molecular formula
- C28H37N3O6
- Average molar mass
- 511.6 g/mol
- Monoisotopic mass
- 511.26823591
Names & identifiers
- Preferred name
- 5-(4-[(4aS,8aR)-4-(3,4-Diethoxy-phenyl)-1-oxo-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-piperidin-1-yl)-5-oxo-pentanoic Acid
- IUPAC
- 5-[4-[(4aS,8aR)-4-(3,4-diethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-5-oxopentanoic acid
Names & synonyms
5-(4-[(4aS,8aR)-4-(3,4-Diethoxy-phenyl)-1-oxo-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-piperidin-1-yl)-5-oxo-pentanoic Acid5-{4-[(4aS,8aR)-4-(3,4-Diethoxy-phenyl)-1-oxo-4a,5,8,8a-tetrahydro-1H-phthalazin-2-yl]-piperidin-1-yl}-5-oxo-pentanoic acidSCHEMBL2888216HPAKPHNDMHWESA-FCHUYYIVSA-N
Database identifiers
- PubChem CID
- 10196063
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 10
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 881
Related reactions
2 records
Compound notes
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