(1S,8'R)-6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol
PubChem CID: 101630424
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCC[N+][C@]c6cc%10O))))Ccc[C@H]5O))cOCOc5cc9)))))))))))[O-])C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,8'R)-6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC[NH2+]C21Cc2ccc3c(c2C1)OCO3 |
| Inchi Key | GIGLNPLPIFRSFH-PDYHCXRVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | fumaritine n-oxide |
| Esol Class | Soluble |
| Functional Groups | CO, C[N+](C)(C)[O-], c1cOCO1, cO, cOC |
| Compound Name | (1S,8'R)-6-methoxy-2-methyl-2-oxidospiro[3,4-dihydroisoquinolin-2-ium-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-7,8'-diol |
| Exact Mass | 371.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H21NO6/c1-21(24)6-5-11-7-16(25-2)14(22)8-13(11)20(21)9-12-3-4-15-18(27-10-26-15)17(12)19(20)23/h3-4,7-8,19,22-23H,5-6,9-10H2,1-2H3/t19-,20+,21?/m1/s1 |
| Smiles | C[N+]1(CCC2=CC(=C(C=C2[C@]13CC4=C([C@H]3O)C5=C(C=C4)OCO5)O)OC)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
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