A1ILN
Summary
| Name: | (~{N}~{E})-2-isoquinolin-4-yl-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
| Formula: | C31 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 518.609 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (~{N}~{E})-2-isoquinolin-4-yl-~{N}-[3-[(3~{R})-1-propanoylazepan-3-yl]-1~{H}-benzimidazol-2-ylidene]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C31H30N6O2/c1-2-29(38)36-16-8-7-10-23(20-36)37-28-13-6-5-12-26(28)34-31(37)35-30(39)21-14-15-33-27(17-21)25-19-32-18-22-9-3-4-11-24(22)25/h3-6,9,11-15,17-19,23H,2,7-8,10,16,20H2,1H3,(H,34,35,39) |
| InChIKey | InChI | 1.06 | CMVAZUNFJIFADZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(=O)N1CCCC[C@H](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cncc6ccccc56 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CCCC[CH](C1)N2C(Nc3ccccc23)=NC(=O)c4ccnc(c4)c5cncc6ccccc56 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCC[C@H](C1)N\2c3ccccc3N/C2=N\C(=O)c4ccnc(c4)c5cncc6c5cccc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=O)N1CCCCC(C1)N2c3ccccc3NC2=NC(=O)c4ccnc(c4)c5cncc6c5cccc6 |
