(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C23H24N3O4Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H24N3O4Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@@H](c1ncccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H24ClN3O4/c24-17-7-5-16(6-8-17)21(28)19-20(18-4-1-2-9-25-18)27(23(30)22(19)29)11-3-10-26-12-14-31-15-13-26/h1-2,4-9,20,28H,3,10-15H2/t20-/m1/s1 |
| InChIK | KIDQIZLXNCKBRB-HXUWFJFHSA-N |
| TotalMolweight | 441.914 |
| Molweight | 441.914 |
| MonoisotopicMass | 441.145534 |
| CLogP | 1.7214 |
| CLogS | -1.873 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 324.39 |
| Relative PSA | 0.20731 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | 0.85473 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 4 |
| 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-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
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