Structure details of probe BAY-7081 and control BAY-7424
| BAY-7081 | BAY-7424 | |
|---|---|---|
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| IUPAC name | 5-(6-aza-spiro[2.5]octan-6-yl)-3-oxo-10-propyl-2,8-diaza-bicyclo[4.4.0]deca-1(6),4-diene-4-carbonitrile | 5-(6-aza-spiro[2.5]octan-6-yl)-3-oxo-10-propyl-2,8-diaza-bicyclo[4.4.0]deca-1(6),4-diene-4-carbonitrile |
| Molecular weight | 326.21 g/mol | 326.21 g/mol |
| SMILES | CCC[C@H]1CNCC2=C1NC(C(C#N)=C2N1CCC2(CC1)CC2)=O | CCC[C@@H]1CNCC2=C1NC(C(C#N)=C2N1CCC2(CC1)CC2)=O |
| InChi | InChI=1S/C19H26N4O/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23/h13,21H,2-9,11-12H2,1H3,(H,22,24)/t13-/m0/s1 | InChI=1S/C19H26N4O/c1-2-3-13-11-21-12-15-16(13)22-18(24)14(10-20)17(15)23-8-6-19(4-5-19)7-9-23/h13,21H,2-9,11-12H2,1H3,(H,22,24)/t13-/m1/s1 |
| InChi key | NPPMVTBTTJNVKP-ZDUSSCGKSA-N | NPPMVTBTTJNVKP-CYBMUJFWSA-N |
| Molecular formular | C19H26N4O | C19H26N4O |
| Number of chiral centres | 1 | 1 |
| Number of rotational bonds | 4 | 4 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 2 | 2 |