1VW
Summary
| Name: | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione |
| Formula: | C26 H26 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 470.523 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(1S)-2-{[(1R,2S)-2-(1H-tetrazol-5-yl)cyclohexyl]carbonyl}-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-1H-isoindole-1,3(2H)-dione |
| OpenEye OEToolkits | 1.7.6 | 2-[[(1S)-2-[(1R,2S)-2-(1H-1,2,3,4-tetrazol-5-yl)cyclohexyl]carbonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2c1ccccc1C(=O)N2CC6c3ccccc3CCN6C(=O)C5CCCCC5c4nnnn4 |
| InChI | InChI | 1.03 | InChI=1S/C26H26N6O3/c33-24(19-10-4-3-9-18(19)23-27-29-30-28-23)31-14-13-16-7-1-2-8-17(16)22(31)15-32-25(34)20-11-5-6-12-21(20)26(32)35/h1-2,5-8,11-12,18-19,22H,3-4,9-10,13-15H2,(H,27,28,29,30)/t18-,19+,22+/m0/s1 |
| InChIKey | InChI | 1.03 | ADUCXORFAZLUAN-NNMXDRDESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C([C@@H]1CCCC[C@@H]1c2[nH]nnn2)N3CCc4ccccc4[C@H]3CN5C(=O)c6ccccc6C5=O |
| SMILES | CACTVS | 3.385 | O=C([CH]1CCCC[CH]1c2[nH]nnn2)N3CCc4ccccc4[CH]3CN5C(=O)c6ccccc6C5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN([C@@H]2CN3C(=O)c4ccccc4C3=O)C(=O)[C@@H]5CCCC[C@@H]5c6[nH]nnn6 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)CCN(C2CN3C(=O)c4ccccc4C3=O)C(=O)C5CCCCC5c6[nH]nnn6 |
