Structure details of probe JNJ-42396302 and control JNJ-40573663
| JNJ-42396302 | JNJ-40573663 | |
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| IUPAC name | 9-(6-(2-methoxy-ethyl)-pyridin-3-yl)-8-methyl-N5-(morpholin-4-yl)-1,2,7-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraene | N5-(morpholin-4-yl)-N9-(4-phenyl-piperidin-1-yl)-1,4,7-triaza-bicyclo[4.3.0]nona-2,4,6,8-tetraene |
| Molecular weight | 353.19 g/mol | 363.21 g/mol |
| SMILES | Cc1c(c2ccc(CCOC)nc2)n2c(c(ccn2)N2CCOCC2)n1 | C1CN(CCC1c1ccccc1)c1cnc2c(nccn12)N1CCOCC1 |
| InChi | InChI=1S/C19H23N5O2/c1-14-18(15-3-4-16(20-13-15)6-10-25-2)24-19(22-14)17(5-7-21-24)23-8-11-26-12-9-23/h3-5,7,13H,6,8-12H2,1-2H3 | InChI=1S/C21H25N5O/c1-2-4-17(5-3-1)18-6-9-24(10-7-18)19-16-23-21-20(22-8-11-26(19)21)25-12-14-27-15-13-25/h1-5,8,11,16,18H,6-7,9-10,12-15H2 |
| InChi key | BPLVDYJDAVYLRQ-UHFFFAOYSA-N | OKTXMSSTNJXZII-UHFFFAOYSA-N |
| Molecular formular | C19H23N5O2 | C21H25N5O |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 5 | 3 |
| Number of hydrogen bond acceptors | 5 | 3 |
| Number of hydrogen bond donors | 0 | 0 |