Basic information
- Standard SMILES
CCOC(=O)c1cn(C[C@H]2CC[C@H]3CN[C@H](C(=O)OCC)C[C@H]3C2)cn1- InChIKey
AASCBAWTBYJIEZ-JONQDZQNSA-N- Molecular formula
- C19H29N3O4
- Average molar mass
- 363.5 g/mol
Names & identifiers
- Preferred name
- [3S,4aR,6S,8aR]-Ethyl-6-((4-Ethoxycarbonyl-1H-Imidazol-1-yl)Methyl)-1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline-3-Carboxylate
- IUPAC
- ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylimidazol-1-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
Names & synonyms
SCHEMBL7065145AASCBAWTBYJIEZ-JONQDZQNSA-N[3S,4aR,6S,8aR]-Ethyl-6-((4-Ethoxycarbonyl-1H-Imidazol-1-yl)Methyl)-1,2,3,4,4a,5,6,7,8,8a-Decahydroisoquinoline-3-Carboxylate
Database identifiers
- PubChem CID
- 9799112
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 501
Related reactions
6 records
Compound notes
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