(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
Formula:C23H24N3O4Br
Mutagenic:high
Tumorigenic:high
Reproductive Effective:low
(4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H24N3O4Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@H](c1cnccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H24BrN3O4/c24-18-6-4-16(5-7-18)21(28)19-20(17-3-1-8-25-15-17)27(23(30)22(19)29)10-2-9-26-11-13-31-14-12-26/h1,3-8,15,20,28H,2,9-14H2/t20-/m0/s1 |
| InChIK | FVRXWBDMDOTFNF-FQEVSTJZSA-N |
| TotalMolweight | 486.365 |
| Molweight | 486.365 |
| MonoisotopicMass | 485.095018 |
| CLogP | 1.7866 |
| CLogS | -1.947 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 327.6 |
| Relative PSA | 0.20528 |
| PolarSurfaceArea | 82.97 |
| Druglikeness | -0.97721 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| 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-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione | 2 - (4E,5S)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
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