(3Z,11bR)-3-[(2-hydroxyphenyl)methylidene]-9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
Formula:C22H21NO5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
(3Z,11bR)-3-[(2-hydroxyphenyl)methylidene]-9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione is a drug-like molecule.
| MolName | (3Z,11bR)-3-[(2-hydroxyphenyl)methylidene]-9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione |
| MolecularFormula | C22H21NO5 |
| Smiles | COc1cc(CCN([C@@H]2CC(/C3=C/c(cccc4)c4O)=O)C3=O)c2cc1OC |
| InChI | InChI=1S/C22H21NO5/c1-27-20-10-13-7-8-23-17(15(13)11-21(20)28-2)12-19(25)16(22(23)26)9-14-5-3-4-6-18(14)24/h3-6,9-11,17,24H,7-8,12H2,1-2H3/t17-/m1/s1 |
| InChIK | HZDPYSZBMSDOLP-QGZVFWFLSA-N |
| TotalMolweight | 379.411 |
| Molweight | 379.411 |
| MonoisotopicMass | 379.141974 |
| CLogP | 2.7465 |
| CLogS | -2.974 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 281.18 |
| Relative PSA | 0.2231 |
| PolarSurfaceArea | 76.07 |
| Druglikeness | 5.0968 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3Z,11bR)-3-[(2-hydroxyphenyl)methylidene]-9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione | 2 - (3Z,11bR)-3-[(2-hydroxyphenyl)methylidene]-9,10-dimethoxy-1,6,7,11b-tetrahydrobenzo[a]quinolizine-2,4-dione
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