(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C23H21N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C23H21N3O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\[C@H](c1ccco1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C23H21N3O6/c27-21(15-4-5-16-18(13-15)32-12-11-31-16)19-20(17-3-1-10-30-17)26(23(29)22(19)28)8-2-7-25-9-6-24-14-25/h1,3-6,9-10,13-14,20,27H,2,7-8,11-12H2/t20-/m1/s1 |
| InChIK | HITBEZUBSJIQAV-HXUWFJFHSA-N |
| TotalMolweight | 435.435 |
| Molweight | 435.435 |
| MonoisotopicMass | 435.143037 |
| CLogP | 1.1987 |
| CLogS | -1.697 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 319.8 |
| Relative PSA | 0.29606 |
| PolarSurfaceArea | 107.03 |
| Druglikeness | -5.0171 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 9 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E,5R)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(furan-2-yl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
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