5QH
Summary
| Name: | ~{N}-[(2~{S})-3-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-propyl]-3-pyridin-2-yl-benzamide |
| Formula: | C24 H25 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 387.474 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-pyridin-2-yl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H25N3O2/c28-22(17-27-13-11-18-6-1-2-7-21(18)16-27)15-26-24(29)20-9-5-8-19(14-20)23-10-3-4-12-25-23/h1-10,12,14,22,28H,11,13,15-17H2,(H,26,29)/t22-/m0/s1 |
| InChIKey | InChI | 1.03 | IQOXVADYZAROMQ-QFIPXVFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3 |
| SMILES | CACTVS | 3.385 | O[CH](CNC(=O)c1cccc(c1)c2ccccn2)CN3CCc4ccccc4C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)CCN(C2)C[C@H](CNC(=O)c3cccc(c3)c4ccccn4)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc2c(c1)CCN(C2)CC(CNC(=O)c3cccc(c3)c4ccccn4)O |
