5QL
Summary
| Name: | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide |
| Formula: | C24 H31 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 409.521 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.4 | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-(oxan-4-ylamino)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H31N3O3/c28-23(17-27-11-8-18-4-1-2-5-20(18)16-27)15-25-24(29)19-6-3-7-22(14-19)26-21-9-12-30-13-10-21/h1-7,14,21,23,26,28H,8-13,15-17H2,(H,25,29)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | LAWDUEFJOJENIJ-QHCPKHFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1cccc(NC2CCOCC2)c1)CN3CCc4ccccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)NC4CCOCC4)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)NC4CCOCC4)O |
