6-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carbonyl]-6H-furo[3,4-g][1,3]benzodioxol-8-one
PubChem CID: 162924934
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C(C)C2CCC3CCCC3C2)C2CCC3CCCC3C12 |
| Deep Smiles | CNCCcccOCOc5cc9C=O)COC=O)cc5cccc6OCO5))))))))))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Benzofurans |
| Scaffold Graph Node Level | OC1OC(C(O)C2CCC3OCOC3C2)C2CCC3OCOC3C12 |
| Classyfire Subclass | Benzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carbonyl]-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H19NO7 |
| Scaffold Graph Node Bond Level | O=C1OC(C(=O)c2ccc3c(c2)OCO3)c2ccc3c(c21)OCO3 |
| Inchi Key | IGJQMOASTPRCEK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | narlumidine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c1cOCO1, cC(=O)OC, cC(C)=O |
| Compound Name | 6-[6-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carbonyl]-6H-furo[3,4-g][1,3]benzodioxol-8-one |
| Exact Mass | 397.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 397.4 |
| 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/C21H19NO7/c1-22(2)6-5-11-7-15-16(27-9-26-15)8-13(11)18(23)19-12-3-4-14-20(28-10-25-14)17(12)21(24)29-19/h3-4,7-8,19H,5-6,9-10H2,1-2H3 |
| Smiles | CN(C)CCC1=CC2=C(C=C1C(=O)C3C4=C(C5=C(C=C4)OCO5)C(=O)O3)OCO2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300