(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C23H24N4O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H24N4O6 |
| Smiles | [O-][N+](c1cc(C(/C(/C2=O)=C(/c3ccncc3)\O)N(CCCN3CCOCC3)C2=O)ccc1)=O |
| InChI | InChI=1S/C23H24N4O6/c28-21(16-5-7-24-8-6-16)19-20(17-3-1-4-18(15-17)27(31)32)26(23(30)22(19)29)10-2-9-25-11-13-33-14-12-25/h1,3-8,15,20,28H,2,9-14H2/t20-/m1/s1 |
| InChIK | LJSIATCMNGITHW-HXUWFJFHSA-N |
| TotalMolweight | 452.466 |
| Molweight | 452.466 |
| MonoisotopicMass | 452.169586 |
| CLogP | -0.7867 |
| CLogS | -1.573 |
| H Acceptors | 10 |
| H Donors | 1 |
| TotalSurfaceArea | 332.64 |
| Relative PSA | 0.29362 |
| PolarSurfaceArea | 128.79 |
| Druglikeness | -4.2141 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| 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 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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