methyl (E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a-hexahydro-3H-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate
PubChem CID: 155546587
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| Compound Synonyms | CHEMBL4532185, BDBM50531266 |
|---|---|
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 707.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a-hexahydro-3H-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob | 1.0 |
| Target Id | NPT92 |
| Xlogp | 2.1 |
| Molecular Formula | C22H26N2O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQRUPJFPATYERI-BRSGZFOASA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.239 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.629 |
| Compound Name | methyl (E)-2-[(3R,7'R,8'S,9'aR)-7'-ethenyl-2-oxospiro[1H-indole-3,2'-4,6,7,8,9,9a-hexahydro-3H-pyrido[2,1-b][1,3]oxazine]-8'-yl]-3-methoxyprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6644492482758633 |
| Inchi | InChI=1S/C22H26N2O5/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)29-19(24)11-15(14)16(13-27-2)20(25)28-3/h4-8,13-15,19H,1,9-12H2,2-3H3,(H,23,26)/b16-13+/t14-,15-,19+,22+/m0/s1 |
| Smiles | CO/C=C(\[C@H]1C[C@@H]2N(CC[C@@]3(O2)C4=CC=CC=C4NC3=O)C[C@@H]1C=C)/C(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients