1-(1,3-benzodioxol-5-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
Formula:C24H25N3O4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
1-(1,3-benzodioxol-5-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione is a drug-like molecule.
| MolName | 1-(1,3-benzodioxol-5-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione |
| MolecularFormula | C24H25N3O4 |
| Smiles | O=C(CC(C1=O)N2CCN(C/C=C/c3ccccc3)CC2)N1c(cc1)cc2c1OCO2 |
| InChI | InChI=1S/C24H25N3O4/c28-23-16-20(24(29)27(23)19-8-9-21-22(15-19)31-17-30-21)26-13-11-25(12-14-26)10-4-7-18-5-2-1-3-6-18/h1-9,15,20H,10-14,16-17H2/t20-/m0/s1 |
| InChIK | OJTLXLJOQIKPKC-FQEVSTJZSA-N |
| TotalMolweight | 419.48 |
| Molweight | 419.48 |
| MonoisotopicMass | 419.184507 |
| CLogP | 2.7554 |
| CLogS | -3.653 |
| H Acceptors | 7 |
| TotalSurfaceArea | 314.24 |
| Relative PSA | 0.18053 |
| PolarSurfaceArea | 62.32 |
| Druglikeness | 7.9329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | racemate |
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1 - 1-(1,3-benzodioxol-5-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione | 2 - 1-(1,3-benzodioxol-5-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrrolidine-2,5-dione
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