(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C22H22N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H22N3O4Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\C(c1cnccc1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H22BrN3O4/c23-17-5-3-15(4-6-17)20(27)18-19(16-2-1-7-24-14-16)26(22(29)21(18)28)9-8-25-10-12-30-13-11-25/h1-7,14,19,27H,8-13H2/t19-/m1/s1 |
| InChIK | JGLCZBUGXXSWSQ-LJQANCHMSA-N |
| TotalMolweight | 472.338 |
| Molweight | 472.338 |
| MonoisotopicMass | 471.079368 |
| CLogP | 1.3322 |
| CLogS | -1.677 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 313.84 |
| Relative PSA | 0.21428 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | -1.0186 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 10 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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