YE9
Summary
| Name: | [(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone |
| Formula: | C30 H39 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 565.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl](3-hydroxy-4,7-dihydro[1,2]oxazolo[5,4-c]pyridin-6(5H)-yl)methanone |
| OpenEye OEToolkits | 2.0.7 | [(3~{a}~{R},8~{a}~{S})-2-[(3-oxidanyl-5,7-dihydro-4~{H}-[1,2]oxazolo[5,4-c]pyridin-6-yl)carbonyl]-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-6-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1cc(nc(OCC2CCOCC2)c1)C1CC1)N1CCC2CN(CC2CC1)C(=O)N1Cc2onc(O)c2CC1 |
| InChI | InChI | 1.06 | InChI=1S/C30H39N5O6/c36-28-24-5-10-34(17-26(24)41-32-28)30(38)35-15-21-3-8-33(9-4-22(21)16-35)29(37)23-13-25(20-1-2-20)31-27(14-23)40-18-19-6-11-39-12-7-19/h13-14,19-22H,1-12,15-18H2,(H,32,36) |
| InChIKey | InChI | 1.06 | MFAFPFCSTKBXTH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1noc2CN(CCc12)C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7 |
| SMILES | CACTVS | 3.385 | Oc1noc2CN(CCc12)C(=O)N3C[CH]4CCN(CC[CH]4C3)C(=O)c5cc(OCC6CCOCC6)nc(c5)C7CC7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C(=O)N6CCc7c(onc7O)C6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN(CC5CC4)C(=O)N6CCc7c(onc7O)C6 |
