(1S,3R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
PubChem CID: 10498940
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| Topological Polar Surface Area | 61.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,3R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C23H25NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UOMMAZXPQFOUSU-KGLIPLIRSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.767 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.451 |
| Compound Name | (1S,3R)-7-(1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.342001518518519 |
| Inchi | InChI=1S/C23H25NO3/c1-12-9-15-5-7-18(23(26)21(15)19(10-12)27-4)17-8-6-16-11-13(2)24-14(3)20(16)22(17)25/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14+/m1/s1 |
| Smiles | C[C@@H]1CC2=C([C@@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Triphyophyllum Peltatum (Plant) Rel Props:Source_db:cmaup_ingredients