Methyl (1S,4As,5As,6R,10Ar)-1-Methyl-2'-Oxospiro[1,4A,5,5A,7,8,10,10A-Octahydropyrano[3,4-F]Indolizine-6,3'-1H-Indole]-4-Carboxylate
Representations & DB's id
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| ChEBI: | CHEBI:6957 | |
|---|---|---|
| ChEMBL: | CHEMBL2135897 | |
| PubChem: | 94160 | |
| IUPAC: | methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate | |
| Standard InChI: | InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1 | |
| Standard InChI Key: | JMIAZDVHNCCPDM-DAFCLMLCSA-N | |
| SMILES: | COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CC[C@@]21C(=Nc1c2cccc1)O)C | |
Molecular propeties
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| AlogP: | 2.06 | |
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| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 368.17 | |
| Topological polar surface area: | 67.9 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.524 | |
| Number of carbons: | 21 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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