(Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one
PubChem CID: 5319810
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| Compound Synonyms | (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one, 120693-49-4, 1-Methyl-2-[(Z)-6-undecenyl]-4(1H)-quinolone, 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one, HY-N0968, AKOS025288950, FS-8820, NCGC00385992-01, DA-59718, CS-0016104, E88633, NCGC00385992-01_C21H29NO_1-Methyl-2-[(6Z)-6-undecen-1-yl]-4(1H)-quinolinone |
|---|---|
| Ghose Rule | True |
| 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 | Acridone alkaloids, Quinoline alkaloids |
| Deep Smiles | CCCC/C=CCCCCCccc=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 | 424.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-2-[(Z)-undec-6-enyl]quinolin-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H29NO |
| Scaffold Graph Node Bond Level | O=c1cc[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILAQTUNYLVMXNW-SREVYHEPSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.235 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.048 |
| Synonyms | 1-methyl-2-[(z)-6-undecenyl]-4(1h)-quinolone, 1-methyl-2-[(z)6-undecenyl]-4(1h)-quinolone |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, c=O, cn(c)C |
| Compound Name | (Z)-1-Methyl-2-(undec-6-enyl)quinolin-4(1H)-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 311.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 311.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 311.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -6.160846930434783 |
| Inchi | InChI=1S/C21H29NO/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/h6-7,12-13,15-17H,3-5,8-11,14H2,1-2H3/b7-6- |
| Smiles | CCCC/C=C\CCCCCC1=CC(=O)C2=CC=CC=C2N1C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids, Anthranilic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Fraxinifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Evodia Lepta (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Evodia Meliaefolia (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Evodia Meliifolia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Evodia Roxburghiana (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Evodia Urghiana (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Tetradium Fraxinifolium (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Tetradium Trichotomum (Plant) Rel Props:Reference: