(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Formula:C23H17N3O5
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H17N3O5 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c1ncccc1)N(Cc1cnccc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H17N3O5/c27-21(15-6-7-17-18(10-15)31-13-30-17)19-20(16-5-1-2-9-25-16)26(23(29)22(19)28)12-14-4-3-8-24-11-14/h1-11,20,27H,12-13H2/t20-/m0/s1 |
| InChIK | IRXKASWNMOHJOA-FQEVSTJZSA-N |
| TotalMolweight | 415.404 |
| Molweight | 415.404 |
| MonoisotopicMass | 415.116822 |
| CLogP | 1.5208 |
| CLogS | -2.616 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 298.39 |
| Relative PSA | 0.28376 |
| PolarSurfaceArea | 101.85 |
| Druglikeness | 0.46242 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.45161 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 6 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-pyridin-2-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
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