2KX
Summary
| Name: | (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate |
| Formula: | C20 H25 N O4 |
| Formal charge: | 0 |
| Formula weight: | 343.417 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,2R)-2-[5-(3-hydroxyquinolin-2-yl)pentyl]cyclopentyl hydrogen carbonate |
| OpenEye OEToolkits | 1.7.6 | [(1R,2R)-2-[5-(3-oxidanylquinolin-2-yl)pentyl]cyclopentyl] hydrogen carbonate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)OC1CCCC1CCCCCc2nc3ccccc3cc2O |
| InChI | InChI | 1.03 | InChI=1S/C20H25NO4/c22-18-13-15-8-4-5-10-16(15)21-17(18)11-3-1-2-7-14-9-6-12-19(14)25-20(23)24/h4-5,8,10,13-14,19,22H,1-3,6-7,9,11-12H2,(H,23,24)/t14-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | AQEOOTCHYSSJGU-AUUYWEPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)O[C@@H]1CCC[C@H]1CCCCCc2nc3ccccc3cc2O |
| SMILES | CACTVS | 3.385 | OC(=O)O[CH]1CCC[CH]1CCCCCc2nc3ccccc3cc2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cc(c(n2)CCCCC[C@@H]3CCC[C@H]3OC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2c(c1)cc(c(n2)CCCCCC3CCCC3OC(=O)O)O |
