XW9
Summary
| Name: | [5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone |
| Formula: | C28 H33 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 535.592 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [5-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone |
| OpenEye OEToolkits | 2.0.7 | [2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]-[5-[(3-oxidanyl-5,7-dihydro-4~{H}-[1,2]oxazolo[5,4-c]pyridin-6-yl)carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CC=2CN(CC=2C1)C(=O)N1Cc2onc(O)c2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C28H33N5O6/c34-26-22-3-6-31(15-24(22)39-30-26)28(36)33-13-20-11-32(12-21(20)14-33)27(35)19-9-23(18-1-2-18)29-25(10-19)38-16-17-4-7-37-8-5-17/h9-10,17-18H,1-8,11-16H2,(H,30,34) |
| InChIKey | InChI | 1.06 | IFTRMTXDKJQHOD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1noc2CN(CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7 |
| SMILES | CACTVS | 3.385 | Oc1noc2CN(CCc12)C(=O)N3CC4=C(C3)CN(C4)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCc7c(onc7O)C6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC5=C(C4)CN(C5)C(=O)N6CCc7c(onc7O)C6 |
