Quinidinone
PubChem CID: 84497
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| Compound Synonyms | Quinidinone, 14528-53-1, 6'-Methoxycinchonan-9-one, EINECS 238-549-5, [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone, ((2R,4S,5R)-5-ethenyl-1-azabicyclo(2.2.2)octan-2-yl)-(6-methoxyquinolin-4-yl)methanone, GA35FX6R7E, 6/'-methoxycinchonan-9-one, Quinidine, 9-deoxy-9-oxo-, CHEMBL2262642, Cinchonan-9-one, 6'-methoxy-, DTXSID301021294, NS00086890, 4-[(2R,4S,5R)-5-ETHENYL-1-AZABICYCLO[2.2.2]OCTANE-2-CARBONYL]-6-METHOXYQUINOLINE, 238-549-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(C1CC2CCC1CC2)C1CCCC2CCCCC21 |
| Deep Smiles | C=C[C@H]CNCC[C@H]6C[C@@H]6C=O)cccncc6ccOC))cc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Quinolines and derivatives |
| Scaffold Graph Node Level | OC(C1CCNC2CCCCC21)C1CC2CCN1CC2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H22N2O2 |
| Scaffold Graph Node Bond Level | O=C(c1ccnc2ccccc12)C1CC2CCN1CC2 |
| Inchi Key | SRFCUPVBYYAMIL-CKFHNAJUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | quinidinone, quininone |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CN(C)C, cC(C)=O, cOC, cnc |
| Compound Name | Quinidinone |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1 |
| Smiles | COC1=CC2=C(C=CN=C2C=C1)C(=O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cinchona Calisaya (Plant) Rel Props:Reference:ISBN:9788172361792; ISBN:9788185042084