1-Methyl-2-tridecylquinolin-4-one
PubChem CID: 5322031
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| Compound Synonyms | Dihydroevocarpine, 15266-35-0, 1-methyl-2-tridecylquinolin-4-one, 1-Methyl-2-tridecylquinolin-4(1H)-one, CHEMBL1643843, DTXSID301316469, HY-N2517, 1-methyl-2-tridecyl-quinolin-4-one, AKOS032949028, AC-34692, DA-31698, MS-25225, CS-0022788, E88607, 3.2.8.1.1-Methyl-2-tridecyl-4(1H)-quinolone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | CCCCCCCCCCCCCccc=O)ccn6C))cccc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-tridecylquinolin-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H35NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWHCRAGHDDLXEM-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.6086956521739131 |
| Logs | -6.654 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.467 |
| Synonyms | dihydroevocarpine |
| Esol Class | Poorly soluble |
| Functional Groups | c=O, cn(c)C |
| Compound Name | 1-Methyl-2-tridecylquinolin-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 341.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 341.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -7.3961418 |
| Inchi | InChI=1S/C23H35NO/c1-3-4-5-6-7-8-9-10-11-12-13-16-20-19-23(25)21-17-14-15-18-22(21)24(20)2/h14-15,17-19H,3-13,16H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Lacera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Euodia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euodia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Euodia Ruticarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Hesperocyparis Goveniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ricinus Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Tylophora Asthmatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all