(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C25H20N2O5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H20N2O5 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1ccccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H20N2O5/c28-23(18-8-9-19-20(13-18)32-12-11-31-19)21-22(17-6-2-1-3-7-17)27(25(30)24(21)29)15-16-5-4-10-26-14-16/h1-10,13-14,22,28H,11-12,15H2/t22-/m1/s1 |
| InChIK | MTXYWMRRUNRKCX-JOCHJYFZSA-N |
| TotalMolweight | 428.443 |
| Molweight | 428.443 |
| MonoisotopicMass | 428.137223 |
| CLogP | 2.3351 |
| CLogS | -2.858 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.39 |
| Relative PSA | 0.23517 |
| PolarSurfaceArea | 88.96 |
| Druglikeness | -6.5779 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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