(3E)-3-((6-(2-Dimethylaminoethyl)-1,3-benzodioxol-5-yl)methylidene)-6,7-dimethoxy-2-benzofuran-1-one
PubChem CID: 5839585
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| Compound Synonyms | N-Methylhydrastine, (3E)-3-((6-(2-Dimethylaminoethyl)-1,3-benzodioxol-5-yl)methylidene)-6,7-dimethoxy-2-benzofuran-1-one, 55922-35-5, AKOS000277535 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 |
| Np Classifier Class | Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C=O)O/C/5=C/cccOCOc5cc9CCNC)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OC(CC2CCC3OCOC3C2)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxy-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H23NO6 |
| Scaffold Graph Node Bond Level | O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21 |
| Inchi Key | WKXVSXLPAVDRQX-LICLKQGHSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | n-methyldrastine, n-methylhydrastine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=C1ccC(=O)O1, c1cOCO1, cOC |
| Compound Name | (3E)-3-((6-(2-Dimethylaminoethyl)-1,3-benzodioxol-5-yl)methylidene)-6,7-dimethoxy-2-benzofuran-1-one |
| Exact Mass | 397.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO6/c1-23(2)8-7-13-9-18-19(28-12-27-18)11-14(13)10-17-15-5-6-16(25-3)21(26-4)20(15)22(24)29-17/h5-6,9-11H,7-8,12H2,1-4H3/b17-10+ |
| Smiles | CN(C)CCC1=CC2=C(C=C1/C=C/3\C4=C(C(=C(C=C4)OC)OC)C(=O)O3)OCO2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Indica (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Fumaria Vaillantii (Plant) Rel Props:Reference:ISBN:9788172363130