(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C22H22N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C22H22N4O6 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(CCN3CCOCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C22H22N4O6/c27-20(16-5-7-23-8-6-16)18-19(15-1-3-17(4-2-15)26(30)31)25(22(29)21(18)28)10-9-24-11-13-32-14-12-24/h1-8,19,27H,9-14H2/t19-/m1/s1 |
| InChIK | GCXNEPSEAJCYSS-LJQANCHMSA-N |
| TotalMolweight | 438.439 |
| Molweight | 438.439 |
| MonoisotopicMass | 438.153936 |
| CLogP | -1.2411 |
| CLogS | -1.303 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 318.88 |
| Relative PSA | 0.30629 |
| PolarSurfaceArea | 128.79 |
| Druglikeness | -4.268 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.4375 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(2-morpholin-4-ylethyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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