XLT
Summary
| Name: | 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one |
| Formula: | C29 H38 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 538.635 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-{3-[(3aR,8aS)-6-{2-cyclopropyl-6-[(oxan-4-yl)methoxy]pyridine-4-carbonyl}octahydropyrrolo[3,4-d]azepin-2(1H)-yl]-3-oxopropyl}-1,3-oxazol-2(3H)-one |
| OpenEye OEToolkits | 2.0.7 | 5-[3-[(3~{a}~{R},8~{a}~{S})-6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridin-4-yl]carbonyl-1,3,3~{a},4,5,7,8,8~{a}-octahydropyrrolo[3,4-d]azepin-2-yl]-3-oxidanylidene-propyl]-3~{H}-1,3-oxazol-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NC=C(O1)CCC(=O)N1CC2CCN(CCC2C1)C(=O)c1cc(OCC2CCOCC2)nc(c1)C1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C29H38N4O6/c34-27(4-3-24-15-30-29(36)39-24)33-16-21-5-9-32(10-6-22(21)17-33)28(35)23-13-25(20-1-2-20)31-26(14-23)38-18-19-7-11-37-12-8-19/h13-15,19-22H,1-12,16-18H2,(H,30,36) |
| InChIKey | InChI | 1.06 | MXHZCHZAGUZBOU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=C(CCC(=O)N2C[C@H]3CCN(CC[C@H]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6)O1 |
| SMILES | CACTVS | 3.385 | O=C1NC=C(CCC(=O)N2C[CH]3CCN(CC[CH]3C2)C(=O)c4cc(OCC5CCOCC5)nc(c4)C6CC6)O1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CC[C@@H]5CN(C[C@@H]5CC4)C(=O)CCC6=CNC(=O)O6 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cc(nc1C2CC2)OCC3CCOCC3)C(=O)N4CCC5CN(CC5CC4)C(=O)CCC6=CNC(=O)O6 |
