Basic information
- CAS
135248-55-4- Standard SMILES
CC1C2=C3C(=O)c4cccc(O)c4C(=O)C3CN2CC2C=CC=CC21- InChIKey
KXBBWJKXRGCZIE-UHFFFAOYSA-N- Molecular formula
- C21H19NO3
- Average molar mass
- 333.4 g/mol
- Monoisotopic mass
- 333.13649347
Overview
9-OH metabolite of GR 63178A; structure given in first source
Names & identifiers
- Preferred name
- GR 54374X
- IUPAC
- 16-hydroxy-3-methyl-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,5,7,15(20),16,18-hexaene-14,21-dione
Names & synonyms
GR 54374X135248-55-4GR-54374XGR54374XBenz(5,6)isoindolo(2,1-b)isoquinoline-8,13-dione, 4a,5,7,7a,14,14a-hexahydro-9-hydroxy-14-methyl-RefChem:144240DTXSID2092891916-Hydroxy-3-methyl-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,5,7,15(20),16,18-hexaene-14,21-dione9-Hydroxy-14-methyl-4a,5,7,7a,14,14a-hexahydrobenzo[5,6]isoindolo[2,1-b]isoquinoline-8,13-dione
Database identifiers
- CAS
135248-55-4- PubChem CID
- 196874
- DTXSID
DTXSID20928919
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 57.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 733
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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