(1Z)-1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methylidene]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-ol
PubChem CID: 5951614
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| Compound Synonyms | NSC404544, NSC-404544 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1Z)-1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methylidene]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C28H36N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HGKUIFWBUIVOMP-RMORIDSASA-N |
| Fcsp3 | 0.5 |
| Logs | -3.775 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.656 |
| Compound Name | (1Z)-1-[(3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl)methylidene]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.268 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.268 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.719833670588236 |
| Inchi | InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h10,12-15,17,20,24,29,31H,5-9,11,16H2,1-4H3/b23-10- |
| Smiles | CCC1CN2CCC3=CC(=C(C=C3C2CC1/C=C\4/C5=CC(=C(C=C5CCN4)O)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Lamarckii (Plant) Rel Props:Source_db:cmaup_ingredients