(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Formula:C23H23N3O6
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione |
| MolecularFormula | C23H23N3O6 |
| Smiles | O/C(/c(cc1)cc2c1OCO2)=C(\C(c1ccncc1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C23H23N3O6/c27-21(16-1-2-17-18(13-16)32-14-31-17)19-20(15-3-5-24-6-4-15)26(23(29)22(19)28)8-7-25-9-11-30-12-10-25/h1-6,13,20,27H,7-12,14H2/t20-/m0/s1 |
| InChIK | VMXOAZXZMHVAAB-FQEVSTJZSA-N |
| TotalMolweight | 437.451 |
| Molweight | 437.451 |
| MonoisotopicMass | 437.158687 |
| CLogP | 0.7184 |
| CLogS | -1.554 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 315.47 |
| Relative PSA | 0.27657 |
| PolarSurfaceArea | 101.43 |
| Druglikeness | 0.73707 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46875 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 13 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
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