A1JLV
Summary
| Name: | 2-[6-azanyl-5-[(1~{S},5~{R})-8-[2-[(~{E})-3-(azepan-1-yl)prop-1-enyl]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol |
| Formula: | C30 H37 N7 O |
| Formal charge: | 0 |
| Formula weight: | 511.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[6-azanyl-5-[(1~{S},5~{R})-8-[2-[(~{E})-3-(azepan-1-yl)prop-1-enyl]pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H37N7O/c31-30-28(19-27(33-34-30)26-9-3-4-10-29(26)38)36-20-24-11-12-25(21-36)37(24)23-13-14-32-22(18-23)8-7-17-35-15-5-1-2-6-16-35/h3-4,7-10,13-14,18-19,24-25,38H,1-2,5-6,11-12,15-17,20-21H2,(H2,31,34)/b8-7+/t24-,25+ |
| InChIKey | InChI | 1.06 | SKFNVEPOSDRTJK-FDLQWACYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nnc(cc1N2C[C@@H]3CC[C@H](C2)N3c4ccnc(\C=C\CN5CCCCCC5)c4)c6ccccc6O |
| SMILES | CACTVS | 3.385 | Nc1nnc(cc1N2C[CH]3CC[CH](C2)N3c4ccnc(C=CCN5CCCCCC5)c4)c6ccccc6O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc(c(nn2)N)N3C[C@H]4CC[C@@H](C3)N4c5ccnc(c5)/C=C/CN6CCCCCC6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)c2cc(c(nn2)N)N3CC4CCC(C3)N4c5ccnc(c5)C=CCN6CCCCCC6)O |
