(1S)-6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID: 162996020
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C37H40N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCRGITKUZAHUSZ-XIFFEERXSA-N |
| Fcsp3 | 0.3243243243243243 |
| Logs | -6.309 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.08 |
| Compound Name | (1S)-6,7-dimethoxy-1-[[4-[2-methoxy-5-[(6-methoxy-3,4-dihydroisoquinolin-1-yl)methyl]phenoxy]phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.294 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 592.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.3598995636363655 |
| Inchi | InChI=1S/C37H40N2O5/c1-39-17-15-27-22-35(42-4)36(43-5)23-31(27)33(39)19-24-6-9-28(10-7-24)44-37-20-25(8-13-34(37)41-3)18-32-30-12-11-29(40-2)21-26(30)14-16-38-32/h6-13,20-23,33H,14-19H2,1-5H3/t33-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5=NCCC6=C5C=CC(=C6)OC)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypoestes Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Atuntsuensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Capitatum (Plant) Rel Props:Source_db:cmaup_ingredients