A1CCE
Summary
| Name: | (4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-one |
| Formula: | C26 H25 N9 O |
| Formal charge: | 0 |
| Formula weight: | 479.536 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-one |
| OpenEye OEToolkits | 3.1.0.0 | (8~{a}~{R})-7-[5-[(1~{S},12~{R})-2,4,9,12-tetrazapentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{14,19}]icosa-3,5,7,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]-1,2,5,6,8,8~{a}-hexahydroimidazo[1,5-a]pyrazin-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NCC2CN(CCN12)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2ccccc2C4)cc1 |
| InChI | InChI | 1.06 | InChI=1S/C26H25N9O/c36-26-29-11-18-13-33(7-8-34(18)26)25-27-9-17(10-28-25)20-5-6-21-24(31-20)35-22-14-32(15-23(35)30-21)12-16-3-1-2-4-19(16)22/h1-6,9-10,18,22H,7-8,11-15H2,(H,29,36)/t18-,22-/m1/s1 |
| InChIKey | InChI | 1.06 | TZMGRZLRBINAAJ-XMSQKQJNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC[C@@H]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N@]7C[C@@H](n6c5n4)c8ccccc8C7 |
| SMILES | CACTVS | 3.385 | O=C1NC[CH]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N]7C[CH](n6c5n4)c8ccccc8C7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6cnc(nc6)N7CCN8[C@@H](C7)CNC8=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc2c(c1)CN3Cc4nc5ccc(nc5n4C2C3)c6cnc(nc6)N7CCN8C(C7)CNC8=O |
