(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
Formula:C24H25N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C24H25N2O4Br |
| Smiles | O/C(/c(cc1)ccc1Br)=C(\[C@@H](c1ccccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H25BrN2O4/c25-19-9-7-18(8-10-19)22(28)20-21(17-5-2-1-3-6-17)27(24(30)23(20)29)12-4-11-26-13-15-31-16-14-26/h1-3,5-10,21,28H,4,11-16H2/t21-/m1/s1 |
| InChIK | SAEBLQDMIKRGSS-OAQYLSRUSA-N |
| TotalMolweight | 485.377 |
| Molweight | 485.377 |
| MonoisotopicMass | 484.099769 |
| CLogP | 2.7875 |
| CLogS | -2.742 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 328.84 |
| Relative PSA | 0.17115 |
| PolarSurfaceArea | 70.08 |
| Druglikeness | -0.97721 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 11 |
| Symmetricatoms | 6 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
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