Formamide, N-(6-(6-hydroxy-1,3-benzodioxol-5-yl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-
PubChem CID: 155897
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| Compound Synonyms | 72459-16-6, Formamide, N-(6-(6-hydroxy-1,3-benzodioxol-5-yl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl-, DTXSID10222756, N-[6-(6-hydroxy-1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide, N-(6-(6-hydroxy-1,3-benzodioxol-5-yl)benzo(f)(1,3)benzodioxol-5-yl)-N-methylformamide, DTXCID40145247 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC(C3CCC4CC5CCCC5CC4C3)CC2C1 |
| Deep Smiles | O=CNcccccc6ccOCOc5c9)))))))))))cccOCOc5cc9O))))))))))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzophenanthridine alkaloids |
| Scaffold Graph Node Level | C1OC2CCC(C3CCC4CC5OCOC5CC4C3)CC2O1 |
| Classyfire Subclass | Secobenzophenanthridine alkaloids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 561.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N-[6-(6-hydroxy-1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H15NO6 |
| Scaffold Graph Node Bond Level | c1cc2c(cc1-c1ccc3cc4c(cc3c1)OCO4)OCO2 |
| Inchi Key | TVGSPKUWBOWRHI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | integriamide |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, cN(C)C=O, cO |
| Compound Name | Formamide, N-(6-(6-hydroxy-1,3-benzodioxol-5-yl)naphtho(2,3-d)-1,3-dioxol-5-yl)-N-methyl- |
| Exact Mass | 365.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.09 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 365.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H15NO6/c1-21(8-22)20-12(14-6-18-19(7-15(14)23)27-10-26-18)3-2-11-4-16-17(5-13(11)20)25-9-24-16/h2-8,23H,9-10H2,1H3 |
| Smiles | CN(C=O)C1=C(C=CC2=CC3=C(C=C21)OCO3)C4=CC5=C(C=C4O)OCO5 |
| 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 Zanthoxylum Nitidum (Plant) Rel Props:Reference:ISBN:9788185042138