QQU
Summary
| Name: | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| Formula: | C29 H28 Cl N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 530.017 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-6-chloro-N-(isoquinolin-4-yl)-4-{2-oxo-2-[(2R)-2-(1H-pyrazol-4-yl)piperidin-1-yl]ethyl}-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-~{N}-isoquinolin-4-yl-4-[2-oxidanylidene-2-[(2~{R})-2-(1~{H}-pyrazol-4-yl)piperidin-1-yl]ethyl]-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc2OCCC(CC(=O)N3CCCCC3c3c[NH]nc3)(c2c1)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C29H28ClN5O3/c30-21-8-9-26-23(13-21)29(10-12-38-26,28(37)34-24-18-31-15-19-5-1-2-6-22(19)24)14-27(36)35-11-4-3-7-25(35)20-16-32-33-17-20/h1-2,5-6,8-9,13,15-18,25H,3-4,7,10-12,14H2,(H,32,33)(H,34,37)/t25-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | PJTWPJYCTTZBKW-IRPSRAIASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OCC[C@@](CC(=O)N3CCCC[C@@H]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc2OCC[C](CC(=O)N3CCCC[CH]3c4c[nH]nc4)(C(=O)Nc5cncc6ccccc56)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCCC5c6c[nH]nc6 |
