(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Formula:C22H22N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H22N3O4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@H](c1ccncc1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C22H22ClN3O4/c23-17-3-1-16(2-4-17)20(27)18-19(15-5-7-24-8-6-15)26(22(29)21(18)28)10-9-25-11-13-30-14-12-25/h1-8,19,27H,9-14H2/t19-/m0/s1 |
| InChIK | BPHSBXKFVTWSRF-IBGZPJMESA-N |
| TotalMolweight | 427.887 |
| Molweight | 427.887 |
| MonoisotopicMass | 427.129884 |
| CLogP | 1.213 |
| CLogS | -1.579 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.63 |
| Relative PSA | 0.2165 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | 0.81027 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| 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 | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
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