(1R)-1-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
PubChem CID: 162951603
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| Topological Polar Surface Area | 51.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WGBOKYJTQKZKKN-OAHLLOKOSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.632 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.925 |
| Compound Name | (1R)-1-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.064056 |
| Inchi | InChI=1S/C19H21NO4/c1-20-6-5-13-9-18(22-2)16(21)10-14(13)15(20)7-12-3-4-17-19(8-12)24-11-23-17/h3-4,8-10,15,21H,5-7,11H2,1-2H3/t15-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC4=C(C=C3)OCO4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Larix Decidua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Swertia Mussotii (Plant) Rel Props:Source_db:cmaup_ingredients