(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
Formula:C24H19N3O5
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H19N3O5 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cnccc1)N(Cc1ccncc1)C1=O)/C1=O |
| InChI | InChI=1S/C24H19N3O5/c28-22(16-3-4-18-19(12-16)32-11-10-31-18)20-21(17-2-1-7-26-13-17)27(24(30)23(20)29)14-15-5-8-25-9-6-15/h1-9,12-13,21,28H,10-11,14H2/t21-/m0/s1 |
| InChIK | OUZFHWUBIFIXJZ-NRFANRHFSA-N |
| TotalMolweight | 429.431 |
| Molweight | 429.431 |
| MonoisotopicMass | 429.132472 |
| CLogP | 1.3342 |
| CLogS | -2.063 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 312.15 |
| Relative PSA | 0.27125 |
| PolarSurfaceArea | 101.85 |
| Druglikeness | -6.5779 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| 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 | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-pyridin-3-yl-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
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