(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H22N2O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H22N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(CC1OCCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H22N2O6/c26-21(14-5-6-17-18(11-14)31-10-9-30-17)19-20(15-3-1-7-24-12-15)25(23(28)22(19)27)13-16-4-2-8-29-16/h1,3,5-7,11-12,16,20,26H,2,4,8-10,13H2 |
| InChIK | GKDQZXISXQGULO-UHFFFAOYSA-N |
| TotalMolweight | 422.436 |
| Molweight | 422.436 |
| MonoisotopicMass | 422.147788 |
| CLogP | 1.2168 |
| CLogS | -2.22 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 303.91 |
| Relative PSA | 0.27541 |
| PolarSurfaceArea | 98.19 |
| Druglikeness | -7.8215 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(oxolan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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