(2S)-5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
Formula:C20H18N4O3
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
(2S)-5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile is a drug-like molecule.
| MolName | (2S)-5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile |
| MolecularFormula | C20H18N4O3 |
| Smiles | N#C[C@H](C(CCN(C([C@H]1[C@@H]2CC=CC1)=O)C2=O)=O)c1nc(cccc2)c2[nH]1 |
| InChI | InChI=1S/C20H18N4O3/c21-11-14(18-22-15-7-3-4-8-16(15)23-18)17(25)9-10-24-19(26)12-5-1-2-6-13(12)20(24)27/h1-4,7-8,12-14H,5-6,9-10H2,(H,22,23)/t12-,13-,14+/m0/s1 |
| InChIK | JHWPSDWPELTFGM-MELADBBJSA-N |
| TotalMolweight | 362.388 |
| Molweight | 362.388 |
| MonoisotopicMass | 362.137891 |
| CLogP | 1.0432 |
| CLogS | -2.813 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 273.49 |
| Relative PSA | 0.29687 |
| PolarSurfaceArea | 106.92 |
| Druglikeness | -0.72698 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 9 |
| Sp3Atoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (2S)-5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile | 2 - (2S)-5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
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