I5G
Summary
| Name: | 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide |
| Formula: | C23 H20 Cl2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 471.336 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-chloranyl-~{N}-[(~{S})-(3-chloranyl-4-cyano-phenyl)-[(2~{R},4~{S})-4-oxidanylpyrrolidin-2-yl]methyl]-7-methoxy-isoquinoline-6-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C23H20Cl2N4O3/c1-32-20-9-16-12(4-5-27-22(16)25)6-17(20)23(31)29-21(19-8-15(30)11-28-19)13-2-3-14(10-26)18(24)7-13/h2-7,9,15,19,21,28,30H,8,11H2,1H3,(H,29,31)/t15-,19+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | UUZDBTHUOQZIJF-DLVCFXQMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2c(Cl)nccc2cc1C(=O)N[C@H]([C@H]3C[C@H](O)CN3)c4ccc(C#N)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | COc1cc2c(Cl)nccc2cc1C(=O)N[CH]([CH]3C[CH](O)CN3)c4ccc(C#N)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cc2c(ccnc2Cl)cc1C(=O)N[C@@H](c3ccc(c(c3)Cl)C#N)[C@H]4C[C@@H](CN4)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cc2c(ccnc2Cl)cc1C(=O)NC(c3ccc(c(c3)Cl)C#N)C4CC(CN4)O |
