6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
PubChem CID: 145952894
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| Compound Synonyms | CHEMBL4166394 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene |
| Prediction Hob | 0.0 |
| Xlogp | 7.5 |
| Molecular Formula | C40H44N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSISYQYKHDDIAV-PMERELPUSA-N |
| Fcsp3 | 0.35 |
| Logs | -6.83 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.237 |
| Compound Name | 6-[4-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 664.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.608406861224491 |
| Inchi | InChI=1S/C40H44N2O7/c1-41-15-13-24-18-32(43-3)33(44-4)21-27(24)30(41)17-23-9-11-26(12-10-23)49-38-29-20-31-36-25(14-16-42(31)2)19-34(45-5)39(47-7)37(36)28(29)22-35(46-6)40(38)48-8/h9-12,18-22,30H,13-17H2,1-8H3/t30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C(=CC5=C6C7=C(C=C54)N(CCC7=CC(=C6OC)OC)C)OC)OC)OC)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Cultratum (Plant) Rel Props:Source_db:cmaup_ingredients