(5R)-5-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID: 11131999
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(CC3CCCC4CC5CCCC5CC34)CC2C1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccccc6OCO5)))))))C[C@H]NC)CCcc6ccOCOc5c9 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CC2CC3OCOC3CC2C(CC2CCC3OCOC3C2)N1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (5R)-5-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H21NO5 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2 |
| Inchi Key | XKWJDLVBBYZLBF-OAHLLOKOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | fumarizine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cOC |
| Compound Name | (5R)-5-[(4-methoxy-1,3-benzodioxol-5-yl)methyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 355.4 |
| 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/C20H21NO5/c1-21-6-5-12-8-17-18(25-10-24-17)9-14(12)15(21)7-13-3-4-16-20(19(13)22-2)26-11-23-16/h3-4,8-9,15H,5-7,10-11H2,1-2H3/t15-/m1/s1 |
| Smiles | CN1CCC2=CC3=C(C=C2[C@H]1CC4=C(C5=C(C=C4)OCO5)OC)OCO3 |
| 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 Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172362300