2-Undecyl-4(1H)-quinolinone
PubChem CID: 10063343
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| Compound Synonyms | 2-Undecyl-4(1H)-quinolinone, 2-undecyl-4(1h)-quinolone, 2-undecyl-1H-quinolin-4-one, 56183-46-1, CHEMBL2042447, 2-undecyl-1,4-dihydroquinolin-4-one, 2-Undecyl-4-quinolinol, 4-Quinolinol, 2-undecyl-, Z2S75NSY7P, 2-undecyl-4-hydroxyquinoline, 4-Hydroxy-2-undecylquinoline, 2-Undecanyl-4-hydroxyquinoline, 2-Undecylquinolin-4(1H)-one, 2-(n-Undecyl)-quinolin-4-one, SCHEMBL16431614, 2-n-undecylquinolin-4(1h)-one, 4(1H)-Quinolinone, 2-undecyl-, CHEBI:166579, DTXSID701312433, BDBM50385978 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | CCCCCCCCCCCccc=O)cc[nH]6)cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Quinolines and derivatives |
| Description | Alkaloid from and roots of Ruta graveolens (rue) (as the main component of an inseparable mixture of 2-alkylquinolones contg. the 2-dodecyl, 2-tridecyl and 2-tetradecyl homologues) (Rutaceae). 2-Undecyl-4(1H)-quinolinone is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 361.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P07711, O60911 |
| Iupac Name | 2-undecyl-1H-quinolin-4-one |
| Class | Quinolines and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Quinolones and derivatives |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H29NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Inchi Key | KKSIGOUTTVXAKQ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | 4-Hydroxy-2-undecylquinoline, 2-Undecyl-4(1H)-quinolone, 2-n-undecyl-4-quinolone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, c[nH]c |
| Compound Name | 2-Undecyl-4(1H)-quinolinone |
| Kingdom | Organic compounds |
| Exact Mass | 299.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H29NO/c1-2-3-4-5-6-7-8-9-10-13-17-16-20(22)18-14-11-12-15-19(18)21-17/h11-12,14-16H,2-10,13H2,1H3,(H,21,22) |
| Smiles | CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroquinolones |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279