QQO
Summary
| Name: | (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide |
| Formula: | C26 H28 Cl2 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 515.432 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-N-{(2R)-2-(3,4-dichlorophenyl)-1-[(isoquinolin-4-yl)amino]-1-oxopropan-2-yl}-4-(propan-2-yl)morpholine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-~{N}-[(2~{R})-2-(3,4-dichlorophenyl)-1-(isoquinolin-4-ylamino)-1-oxidanylidene-propan-2-yl]-4-propan-2-yl-morpholine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)N1CC(OCC1)C(=O)NC(C)(c1ccc(Cl)c(Cl)c1)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C26H28Cl2N4O3/c1-16(2)32-10-11-35-23(15-32)24(33)31-26(3,18-8-9-20(27)21(28)12-18)25(34)30-22-14-29-13-17-6-4-5-7-19(17)22/h4-9,12-14,16,23H,10-11,15H2,1-3H3,(H,30,34)(H,31,33)/t23-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | LWLQXUAOFURQPB-ZEQKJWHPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1CCO[C@H](C1)C(=O)N[C@@](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4 |
| SMILES | CACTVS | 3.385 | CC(C)N1CCO[CH](C1)C(=O)N[C](C)(C(=O)Nc2cncc3ccccc23)c4ccc(Cl)c(Cl)c4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)N1CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)N1CCOC(C1)C(=O)NC(C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 |
