E6N
Summary
| Name: | (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one |
| Formula: | C34 H37 N7 O6 |
| Formal charge: | 0 |
| Formula weight: | 639.701 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (4~{a}~{S},8~{a}~{S})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-[1-(3-nitroimidazo[1,2-b]pyridazin-6-yl)piperidin-4-yl]-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H37N7O6/c1-45-27-10-6-3-7-23(27)21-47-29-19-22(11-12-28(29)46-2)33-25-8-4-5-9-26(25)34(42)39(37-33)24-15-17-38(18-16-24)31-14-13-30-35-20-32(41(43)44)40(30)36-31/h3,6-7,10-14,19-20,24-26H,4-5,8-9,15-18,21H2,1-2H3/t25-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | ZKCRNRMMYMOGBM-UIOOFZCWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[C@H]7CCCC[C@H]37 |
| SMILES | CACTVS | 3.385 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ccc6ncc(n6n5)[N+]([O-])=O)C(=O)[CH]7CCCC[CH]37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)[C@@H]4[C@@H]3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1ccccc1COc2cc(ccc2OC)C3=NN(C(=O)C4C3CCCC4)C5CCN(CC5)c6ccc7ncc(n7n6)[N+](=O)[O-] |
