N-Methylhumantenirine
PubChem CID: 6442992
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| Compound Synonyms | N-Methylhumantenirine, Humantenine, 11-methoxy-, 93914-74-0 |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (7Z)-7-ethylidene-1',6'-dimethoxy-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C22H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILXSNNTYRNLDCX-WLRTZDKTSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.961 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.627 |
| Compound Name | N-Methylhumantenirine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3213226285714295 |
| Inchi | InChI=1S/C22H28N2O4/c1-5-13-11-23(2)19-10-22(20-9-15(13)16(19)12-28-20)17-7-6-14(26-3)8-18(17)24(27-4)21(22)25/h5-8,15-16,19-20H,9-12H2,1-4H3/b13-5+ |
| Smiles | C/C=C/1\CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ephedra Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gelsemium Elegans (Plant) Rel Props:Source_db:cmaup_ingredients