QU9
Summary
| Name: | (4S)-6-chloro-4-(2-{(2R)-2-[(1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-(isoquinolin-4-yl)-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-4-(2-{(2R)-2-[(1H-imidazol-1-yl)methyl]pyrrolidin-1-yl}-2-oxoethyl)-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (4~{S})-6-chloranyl-4-[2-[(2~{R})-2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-~{N}-isoquinolin-4-yl-2,3-dihydrochromene-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1ccc2OCCC(CC(=O)N3CCCC3Cn3ccnc3)(c2c1)C(=O)Nc1cncc2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C29H28ClN5O3/c30-21-7-8-26-24(14-21)29(9-13-38-26,28(37)33-25-17-32-16-20-4-1-2-6-23(20)25)15-27(36)35-11-3-5-22(35)18-34-12-10-31-19-34/h1-2,4,6-8,10,12,14,16-17,19,22H,3,5,9,11,13,15,18H2,(H,33,37)/t22-,29+/m1/s1 |
| InChIKey | InChI | 1.06 | BEMREGHUYXDNTR-MNNSJKJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1ccc2OCC[C@@](CC(=O)N3CCC[C@@H]3Cn4ccnc4)(C(=O)Nc5cncc6ccccc56)c2c1 |
| SMILES | CACTVS | 3.385 | Clc1ccc2OCC[C](CC(=O)N3CCC[CH]3Cn4ccnc4)(C(=O)Nc5cncc6ccccc56)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5Cn6ccnc6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)cncc2NC(=O)C3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC5Cn6ccnc6 |
