N-Methylflindersine
PubChem CID: 72819
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| Compound Synonyms | N-Methylflindersine, 50333-13-6, 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one, 5H-Pyrano(3,2-c)quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-, BSN569UDJ0, MLS003171057, 2,2,6-Trimethyl-2H,5H-pyrano[3,2-c]quinolin-5-one, 2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinoline-5-one, UNII-BSN569UDJ0, NSC 347659, NSC-347659, CHEBI:7315, 2,6-Dihydro-2,2,6-trimethyl-5H-pyrano(3,2-c)quinolin-5-one, DTXSID40198374, 5H-Pyrano[3,2-c]quinolin-5-one, 2,6-dihydro-2,2,6-trimethyl-, 2,2,6-Trimethyl-2H,5H-pyrano(3,2-c)quinolin-5-one, 2,2,6-trimethylpyrano(3,2-c)quinolin-5-one, CHEMBL400130, DTXCID70120865, RJZFGBNKPOVCHQ-UHFFFAOYSA-N, ACA33313, NSC347659, AKOS028108463, MS-23418, SMR001874966, DB-260222, NS00067914, Q27107472, 2,2,6-Trimethyl-2H-pyrano[3,2-c]quinolin-5(6H)-one, 2,2,6-Trimethyl-2,6-dihydro-5H-pyrano[3,2-c]quinolin-5-one #, 2,2,6-TRIMETHYL-2H,5H,6H-PYRANO[3,2-C]QUINOLIN-5-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CCCCC12 |
| Np Classifier Class | Quinoline alkaloids |
| Deep Smiles | Cnc=O)cC=CCOc6cc%10cccc6))))))))C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC1NC2CCCCC2C2OCCCC12 |
| Classyfire Subclass | Quinolones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2,6-trimethylpyrano[3,2-c]quinolin-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H15NO2 |
| Scaffold Graph Node Bond Level | O=c1[nH]c2ccccc2c2c1C=CCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJZFGBNKPOVCHQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -3.612 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.497 |
| Synonyms | n-methylflindersine |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, cn(c)C |
| Compound Name | N-Methylflindersine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 241.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 241.11 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 241.28 |
| 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 | -4.122209111111111 |
| Inchi | InChI=1S/C15H15NO2/c1-15(2)9-8-11-13(18-15)10-6-4-5-7-12(10)16(3)14(11)17/h4-9H,1-3H3 |
| Smiles | CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C |
| Nring | 3.0 |
| 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 Orixa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phellodendron Chinese (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ptelea Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Reference:ISBN:9788172363093; ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all