6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one
PubChem CID: 127491
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| Compound Synonyms | Hypecoumine, 100163-16-4, 117772-89-1, 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one, 6-(1,3-Dioxolo[4,5-g]isoquinolin-5-yl)furo[3,4-e]-1,3-benzodioxol-8(6H)-one, DTXSID30905236, Furo(3,4-e)-1,3-benzodioxol-8(6H)-one, 6-(1,3-dioxolo(4,5-g)isoquinolin-5-yl)-, (+)-, DB-229432, 6-([1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-[1,3]dioxolo[4,5-e]isobenzofuran-8(6H)-one, 6-(2H-[1,3]Dioxolo[4,5-g]isoquinolin-5-yl)-2H-furo[3,4-e][1,3]benzodioxol-8(6H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12 |
| Deep Smiles | O=COCcc5cOCOc5cc9)))))))))cncccc6ccOCOc5c9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phthalide isoquinolines |
| Scaffold Graph Node Level | OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H11NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(c2nccc3cc4c(cc23)OCO4)c2ccc3c(c21)OCO3 |
| Inchi Key | PMPWZNJOVFBHJT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | hypecoumine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cC(=O)OC, cnc |
| Compound Name | 6-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Exact Mass | 349.059 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 349.059 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 349.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H11NO6/c21-19-15-10(1-2-12-18(15)25-8-22-12)17(26-19)16-11-6-14-13(23-7-24-14)5-9(11)3-4-20-16/h1-6,17H,7-8H2 |
| Smiles | C1OC2=C(O1)C3=C(C=C2)C(OC3=O)C4=NC=CC5=CC6=C(C=C54)OCO6 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hypecoum Leptocarpum (Plant) Rel Props:Reference:ISBN:9788185042138