(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C24H26N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H26N2O7 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\[C@@H](c1ccco1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C24H26N2O7/c27-22(16-4-5-17-19(15-16)33-14-13-32-17)20-21(18-3-1-10-31-18)26(24(29)23(20)28)7-2-6-25-8-11-30-12-9-25/h1,3-5,10,15,21,27H,2,6-9,11-14H2/t21-/m0/s1 |
| InChIK | XBCARJGAUCOCBF-NRFANRHFSA-N |
| TotalMolweight | 454.477 |
| Molweight | 454.477 |
| MonoisotopicMass | 454.174003 |
| CLogP | 1.2298 |
| CLogS | -1.772 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 333.92 |
| Relative PSA | 0.27069 |
| PolarSurfaceArea | 101.68 |
| Druglikeness | -6.1267 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51515 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 15 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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