(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
Formula:C22H19N4O3Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione |
| MolecularFormula | C22H19N4O3Cl |
| Smiles | O/C(/c(cc1)ccc1Cl)=C(\[C@@H](c1ncccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C22H19ClN4O3/c23-16-7-5-15(6-8-16)20(28)18-19(17-4-1-2-9-25-17)27(22(30)21(18)29)12-3-11-26-13-10-24-14-26/h1-2,4-10,13-14,19,28H,3,11-12H2/t19-/m1/s1 |
| InChIK | VVYVECJEBJVPHD-LJQANCHMSA-N |
| TotalMolweight | 422.871 |
| Molweight | 422.871 |
| MonoisotopicMass | 422.114568 |
| CLogP | 1.6903 |
| CLogS | -1.798 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 310.27 |
| Relative PSA | 0.23057 |
| PolarSurfaceArea | 88.32 |
| Druglikeness | 2.1782 |
| 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 | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 5 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 3 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
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