Thaliracebine
PubChem CID: 5321915
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| Compound Synonyms | Thaliracebine, 67591-63-3, DTXSID20217916, 1,3-Dioxolo(4,5-g)isoquinoline, 5,6,7,8-tetrahydro-9-methoxy-5-((4-(2-methoxy-5-((1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)phenyl)methyl)-6-methyl-, (S-(R*,R*))-, (5S)-5-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline, (5S)-5-((4-(5-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2-methoxyphenoxy)phenyl)methyl)-9-methoxy-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinoline, DTXCID70140407 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC(CC2CCC(CC3CCCC4CC5CCCC5CC34)CC2)CC(CC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOCOc5c9OC)))))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6)OC |
| Heavy Atom Count | 48.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CC5OCOC5CC43)CC2)C1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S)-5-[[4-[5-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-9-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H44N2O7 |
| Scaffold Graph Node Bond Level | c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4cc5c(cc43)OCO5)cc2)c1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNVRACCNTZAQFE-ACHIHNKUSA-N |
| Silicos It Class | Insoluble |
| Fcsp3 | 0.3846153846153846 |
| Logs | -5.122 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.081 |
| Synonyms | thaliracebine |
| Esol Class | Poorly soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC, cOc |
| Compound Name | Thaliracebine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.315 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 652.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -7.937884800000002 |
| Inchi | InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3/t31-,32-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC4=CC=C(C=C4)C[C@H]5C6=CC7=C(C(=C6CCN5C)OC)OCO7)OC)OC |
| Nring | 7.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tyrosine alkaloids |
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