(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C22H16N3O3Cl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H16N3O3Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@@H](c1cnccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H16ClN3O3/c23-17-7-5-15(6-8-17)20(27)18-19(16-4-2-10-25-12-16)26(22(29)21(18)28)13-14-3-1-9-24-11-14/h1-12,19,27H,13H2/t19-/m1/s1 |
| InChIK | KCQRCUASVFUAIC-LJQANCHMSA-N |
| TotalMolweight | 405.84 |
| Molweight | 405.84 |
| MonoisotopicMass | 405.088019 |
| CLogP | 1.9614 |
| CLogS | -2.617 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 293.55 |
| Relative PSA | 0.2203 |
| PolarSurfaceArea | 83.39 |
| Druglikeness | 0.6012 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48276 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off