(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
Formula:C26H28N2O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione |
| MolecularFormula | C26H28N2O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c1ccccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C26H28N2O6/c29-24(19-7-8-20-21(17-19)34-16-15-33-20)22-23(18-5-2-1-3-6-18)28(26(31)25(22)30)10-4-9-27-11-13-32-14-12-27/h1-3,5-8,17,23,29H,4,9-16H2/t23-/m0/s1 |
| InChIK | SIIUTIWHABYEKQ-QHCPKHFHSA-N |
| TotalMolweight | 464.516 |
| Molweight | 464.516 |
| MonoisotopicMass | 464.194738 |
| CLogP | 2.0411 |
| CLogS | -2.09 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 344.23 |
| Relative PSA | 0.2216 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | -6.0672 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 15 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione | 2 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-phenylpyrrolidine-2,3-dione
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