(7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol
PubChem CID: 102118431
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3CCCC4(CC5CCC6CCCC6C5C4)C3CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@]6Ccc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C2(CC3CCC4OCOC4C3C2)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H19NO5 |
| Scaffold Graph Node Bond Level | c1cc2c(c3c1CC1(C3)NCCc3cc4c(cc31)OCO4)OCO2 |
| Inchi Key | AKCAVBOVRWGORC-UXHICEINSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dihydrofumariline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1 |
| Compound Name | (7S,8R)-6'-methylspiro[6,8-dihydrocyclopenta[g][1,3]benzodioxole-7,5'-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline]-8-ol |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H19NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7,19,22H,4-5,8-10H2,1H3/t19-,20+/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@]14CC5=C([C@H]4O)C6=C(C=C5)OCO6)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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