(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H24N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H24N3O6Br |
| Smiles | [O-][N+](c1cccc([C@H](/C(/C2=O)=C(/c(cc3)ccc3Br)\O)N(CCCN3CCOCC3)C2=O)c1)=O |
| InChI | InChI=1S/C24H24BrN3O6/c25-18-7-5-16(6-8-18)22(29)20-21(17-3-1-4-19(15-17)28(32)33)27(24(31)23(20)30)10-2-9-26-11-13-34-14-12-26/h1,3-8,15,21,29H,2,9-14H2/t21-/m1/s1 |
| InChIK | LQUDBKJDSNAXGQ-OAQYLSRUSA-N |
| TotalMolweight | 530.374 |
| Molweight | 530.374 |
| MonoisotopicMass | 529.084848 |
| CLogP | 0.9394 |
| CLogS | -3.202 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 352.51 |
| Relative PSA | 0.24595 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -6.0041 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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