7ZA
Summary
| Name: | 2-[(1-aminoisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(2-phenylpyrrolidin-1-yl)ethanone |
| Formula: | C32 H36 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 524.653 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-2-(3-ethoxy-4-propan-2-yloxy-phenyl)-1-[(2~{R})-2-phenylpyrrolidin-1-yl]ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H36N4O3/c1-4-38-29-20-24(12-15-28(29)39-21(2)3)30(35-25-13-14-26-23(19-25)16-17-34-31(26)33)32(37)36-18-8-11-27(36)22-9-6-5-7-10-22/h5-7,9-10,12-17,19-21,27,30,35H,4,8,11,18H2,1-3H3,(H2,33,34)/t27-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | ICHSQGVMXMADMI-POURPWNDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[C@@H]4c5ccccc5 |
| SMILES | CACTVS | 3.385 | CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N4CCC[CH]4c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCOc1cc(ccc1OC(C)C)[C@H](C(=O)N2CCC[C@@H]2c3ccccc3)Nc4ccc5c(c4)ccnc5N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCOc1cc(ccc1OC(C)C)C(C(=O)N2CCCC2c3ccccc3)Nc4ccc5c(c4)ccnc5N |
