LLI
Summary
| Name: | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
| Formula: | C27 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 480.599 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[2-(2-oxidanylideneimidazolidin-1-yl)ethoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H36N4O4/c1-34-23-13-12-19(18-24(23)35-17-16-30-15-14-28-27(30)33)25-21-10-6-7-11-22(21)26(32)31(29-25)20-8-4-2-3-5-9-20/h6-7,12-13,18,20-22H,2-5,8-11,14-17H2,1H3,(H,28,33)/t21-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | YLCZKQRIIGKMHV-FCHUYYIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccc(cc1OCCN2CCNC2=O)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5 |
