A1ERH
Summary
| Name: | (3~{a}~{R},7~{a}~{S})-2-[(2~{R})-1-[(2~{R},4~{R})-2-methyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione |
| Formula: | C27 H31 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 445.553 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{a}~{R},7~{a}~{S})-2-[(2~{R})-1-[(2~{R},4~{R})-2-methyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31N3O3/c1-17-16-23(28-19-10-4-3-5-11-19)22-14-8-9-15-24(22)29(17)25(31)18(2)30-26(32)20-12-6-7-13-21(20)27(30)33/h3-5,8-11,14-15,17-18,20-21,23,28H,6-7,12-13,16H2,1-2H3/t17-,18-,20-,21+,23-/m1/s1 |
| InChIKey | InChI | 1.06 | PSCGFZKDBAPWLN-XLQGDHTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1C[C@@H](Nc2ccccc2)c3ccccc3N1C(=O)[C@@H](C)N4C(=O)[C@@H]5CCCC[C@@H]5C4=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](Nc2ccccc2)c3ccccc3N1C(=O)[CH](C)N4C(=O)[CH]5CCCC[CH]5C4=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H]1C[C@H](c2ccccc2N1C(=O)[C@@H](C)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)Nc5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CC(c2ccccc2N1C(=O)C(C)N3C(=O)C4CCCCC4C3=O)Nc5ccccc5 |
