1-Methyl-2-undecylquinolin-4(1H)-one
PubChem CID: 5319811
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| Compound Synonyms | 59443-02-6, 1-Methyl-2-undecylquinolin-4(1H)-one, 1-methyl-2-undecylquinolin-4-one, 1-Methyl-2-undecyl-4(1H)-quinolone, 4(1H)-Quinolinone, 1-methyl-2-undecyl-, 1-Methyl-2-undecyl-1,4-dihydroquinoline-4-one, 1-methyl-2-undecyl-4(1H)-Quinolinone, SCHEMBL5463807, CHEMBL5279291, DTXSID10415762, HY-N1638, JCA44302, AKOS025288051, FS-8767, DA-31697, CS-0017299, E88716 |
|---|---|
| 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 | CCCCCCCCCCCccc=O)ccn6C))cccc6 |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1CCNC2CCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-undecylquinolin-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H31NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLIHBZFNMQLPOT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.182 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.792 |
| Synonyms | 1-methyl-2-undecyl-4(1h)-quinolone |
| Esol Class | Moderately soluble |
| Functional Groups | c=O, cn(c)C |
| Compound Name | 1-Methyl-2-undecylquinolin-4(1H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 313.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.241 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 313.5 |
| 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 |
| Esol | -6.699546130434783 |
| Inchi | InChI=1S/C21H31NO/c1-3-4-5-6-7-8-9-10-11-14-18-17-21(23)19-15-12-13-16-20(19)22(18)2/h12-13,15-17H,3-11,14H2,1-2H3 |
| Smiles | CCCCCCCCCCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| 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 Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all