A1JDB
Summary
| Name: | MIPS-54859 |
| Formula: | C29 H34 N8 O3 |
| Formal charge: | 0 |
| Formula weight: | 542.632 Da |
| Component type: | non-polymer |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C29H34N8O3/c1-5-8-36-27(38)22-16-30-28-31-21-6-7-23(35-11-9-34(4)10-12-35)20(15-21)18-40-17-19-13-24(29(2,3)39)32-25(14-19)37(36)26(22)33-28/h5-7,13-16,39H,1,8-12,17-18H2,2-4H3,(H,30,31,33) |
| InChIKey | InChI | 1.06 | KOGVUAKEEFCGAE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C(C)(C)O)c5n4 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C(C)(C)O)c5n4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(c1cc2cc(n1)N3c4c(cnc(n4)Nc5ccc(c(c5)COC2)N6CCN(CC6)C)C(=O)N3CC=C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(c1cc2cc(n1)N3c4c(cnc(n4)Nc5ccc(c(c5)COC2)N6CCN(CC6)C)C(=O)N3CC=C)O |
