(3aS,7aS)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
Formula:C18H22N4O2
Mutagenic:none
Tumorigenic:low
Reproductive Effective:high
(3aS,7aS)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is a drug-like molecule.
| MolName | (3aS,7aS)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione |
| MolecularFormula | C18H22N4O2 |
| Smiles | O=C([C@@H]1[C@@H]2CC=CC1)N(CN(CC1)CCN1c1ncccc1)C2=O |
| InChI | InChI=1S/C18H22N4O2/c23-17-14-5-1-2-6-15(14)18(24)22(17)13-20-9-11-21(12-10-20)16-7-3-4-8-19-16/h1-4,7-8,14-15H,5-6,9-13H2/t14-,15+ |
| InChIK | QWIDOTZGJFZYQO-GASCZTMLSA-N |
| TotalMolweight | 326.399 |
| Molweight | 326.399 |
| MonoisotopicMass | 326.174276 |
| CLogP | 0.8203 |
| CLogS | -2.271 |
| H Acceptors | 6 |
| TotalSurfaceArea | 245.74 |
| Relative PSA | 0.19411 |
| PolarSurfaceArea | 56.75 |
| Druglikeness | 5.2661 |
| Mutagenic | none |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | methanediamine |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 2 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 7 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aS,7aS)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione | 2 - (3aS,7aS)-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
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