Lunamarine
PubChem CID: 442922
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| Compound Synonyms | Lunamarine, Lunamarin, 483-52-3, CFJ8Y4H85E, UNII-CFJ8Y4H85E, Oprea1_078118, C10713, 2-Benzo(1,3)dioxol-5-yl-7-methoxy-1-methyl-quinolin-4-one, 2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-methyl-4(1H)-quinolinone, 4(1H)-Quinolinone, 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-, AC1L9DNK, Lunamarine(6CI), CHEBI:6565, DTXSID70332007, Q18559323, 2-benzo[1,3]dioxol-5-yl-7-methoxy-1-methylquinolin-4-one, 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methyl-quinolin-4-one, 2-(Benzo[d][1,3]dioxol-5-yl)-7-methoxy-1-methylquinolin-4(1H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | COcccccc6)nC)ccc6=O)))cccccc6)OCO5 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)NC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,3-benzodioxol-5-yl)-7-methoxy-1-methylquinolin-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H15NO4 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12 |
| Inchi Key | GOMVNCXQVLUIGA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lunamarine |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, cn(c)C |
| Compound Name | Lunamarine |
| Exact Mass | 309.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 309.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 309.3 |
| 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/C18H15NO4/c1-19-14(11-3-6-17-18(7-11)23-10-22-17)9-16(20)13-5-4-12(21-2)8-15(13)19/h3-9H,10H2,1-2H3 |
| Smiles | CN1C(=CC(=O)C2=C1C=C(C=C2)OC)C3=CC4=C(C=C3)OCO4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Anthranilic acid alkaloids |
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