Basic information
- Standard SMILES
CCOc1cc2c(cc1OC)C(c1cccc(C(=O)N3CCC(n4c(=O)c5sc(-c6ccc7c(c6)OCO7)cc5n(Cc5nnn(CC)n5)c4=O)CC3)c1)=N[C@@H]1CCSC[C@H]21- InChIKey
HDXWUCKCCAQCFK-ROJLCIKYSA-N- Molecular formula
- C44H44N8O7S2
- Average molar mass
- 861 g/mol
Names & identifiers
- Preferred name
- 6-(1,3-benzodioxol-5-yl)-3-[1-({3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]phenyl}carbonyl)piperidin-4-yl]-1-[(2-ethyl-2H-tetrazol-5-yl)methyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
- IUPAC
- 3-[1-[3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]benzoyl]piperidin-4-yl]-6-(1,3-benzodioxol-5-yl)-1-[(2-ethyltetrazol-5-yl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
Names & synonyms
SCHEMBL13721305HDXWUCKCCAQCFK-ROJLCIKYSA-N6-(1,3-benzodioxol-5-yl)-3-[1-({3-[(4aR,10bR)-9-ethoxy-8-methoxy-3,4,4a,10b-tetrahydro-1H-thiopyrano[4,3-c]isoquinolin-6-yl]phenyl}carbonyl)piperidin-4-yl]-1-[(2-ethyl-2H-tetrazol-5-yl)methyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
Database identifiers
- PubChem CID
- 70976188
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 10
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,640
Related reactions
1 records
Compound notes
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