Perloline
PubChem CID: 115025
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| Compound Synonyms | Perloline, 7344-94-7, 6-(3,4-dimethoxyphenyl)-3H-benzo[f][2,7]naphthyridin-6-ium-4-one, DTXSID10223667, 6-(3,4-Dimethoxyphenyl)-3,4-dihydro-4-oxobenzo(c)(2,7)naphthyridinium, Benzo(c)(2,7)naphthyridinium, 6-(3,4-dimethoxyphenyl)-3,4-dihydro-4-oxo-, 6-(3,4-dimethoxyphenyl)-3H-benzo(f)(2,7)naphthyridin-6-ium-4-one, DTXCID40146158 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CC(C1CCCCC1)C1CCCCC21 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccccc6OC)))))[n+]ccc=O)[nH]ccc6cc%10cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1NCCC2C1CN(C1CCCCC1)C1CCCCC21 |
| Classyfire Subclass | Phenylquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 523.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3,4-dimethoxyphenyl)-3H-benzo[f][2,7]naphthyridin-6-ium-4-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H17N2O3+ |
| Scaffold Graph Node Bond Level | O=c1[nH]ccc2c1c[n+](-c1ccccc1)c1ccccc21 |
| Inchi Key | OWAVOYPOZCUWDT-UHFFFAOYSA-O |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | perloline |
| Esol Class | Moderately soluble |
| Functional Groups | c-[n+](c)c, c=O, cOC, c[nH]c |
| Compound Name | Perloline |
| Exact Mass | 333.124 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 333.124 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 333.4 |
| 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/C20H16N2O3/c1-24-18-8-7-13(11-19(18)25-2)22-12-16-14(9-10-21-20(16)23)15-5-3-4-6-17(15)22/h3-12H,1-2H3/p+1 |
| Smiles | COC1=C(C=C(C=C1)[N+]2=CC3=C(C=CNC3=O)C4=CC=CC=C42)OC |
| 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 Lolium Perenne (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Lolium Temulentum (Plant) Rel Props:Reference:ISBN:9780387706375