(5S,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one
PubChem CID: 15070257
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC3CCCC3C2CC12CCCC1CC3CCCC3CC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | CNCCcc[C@]6C=O)cc[C@H]5O))cOCOc5cc9)))))))))))cccc6)OCO5 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1C2CCC3OCOC3C2CC12NCCC1CC3OCOC3CC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (5S,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17NO6 |
| Scaffold Graph Node Bond Level | O=C1c2ccc3c(c2CC12NCCc1cc4c(cc12)OCO4)OCO3 |
| Inchi Key | BQZZTMXCHPNTCL-WOJBJXKFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | sibiricine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c1cOCO1, cC(C)=O |
| Compound Name | (5S,8'R)-8'-hydroxy-6-methylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-one |
| Exact Mass | 367.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 367.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 367.4 |
| 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/C20H17NO6/c1-21-5-4-10-6-14-15(26-8-25-14)7-12(10)20(21)18(22)11-2-3-13-17(27-9-24-13)16(11)19(20)23/h2-3,6-7,19,23H,4-5,8-9H2,1H3/t19-,20-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@@]14[C@@H](C5=C(C4=O)C=CC6=C5OCO6)O)OCO3 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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