Structure details of probe (R)-ZINC-3573 and control (S)-ZINC-3573
| (R)-ZINC-3573 | (S)-ZINC-3573 | |
|---|---|---|
-ZINC-3573.6d5f77c0d756.svg)
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-ZINC-3573.de7098ec8201.svg)
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| IUPAC name | N2-(3-dimethylamino-pyrrolidin-1-yl)-4-phenyl-1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraene | N2-(3-dimethylamino-pyrrolidin-1-yl)-4-phenyl-1,5,9-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraene |
| Molecular weight | 307.2 g/mol | 307.2 g/mol |
| SMILES | CN(C)[C@@H]1CCN(C1)c1cc(c2ccccc2)nc2ccnn12 | CN(C)[C@H]1CCN(C1)c1cc(c2ccccc2)nc2ccnn12 |
| InChi | InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m1/s1 | InChI=1S/C18H21N5/c1-21(2)15-9-11-22(13-15)18-12-16(14-6-4-3-5-7-14)20-17-8-10-19-23(17)18/h3-8,10,12,15H,9,11,13H2,1-2H3/t15-/m0/s1 |
| InChi key | XKBSPAZCFAIBJL-OAHLLOKOSA-N | XKBSPAZCFAIBJL-HNNXBMFYSA-N |
| Molecular formular | C18H21N5 | C18H21N5 |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 3 | 3 |
| Number of hydrogen bond acceptors | 3 | 3 |
| Number of hydrogen bond donors | 0 | 0 |