GJ9
Summary
| Name: | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium |
| Formula: | C28 H38 N5 O4 S |
| Formal charge: | 1 |
| Formula weight: | 540.697 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R)-4-[7-(3-carboxypropoxy)-6-methylquinolin-8-yl]-1-{[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,4-diazepan-1-ium |
| OpenEye OEToolkits | 2.0.7 | 4-[6-methyl-8-[4-[[2-(4-oxidanylpiperidin-1-yl)-1,3-thiazol-4-yl]methyl]-1,4-diazepan-4-ium-1-yl]quinolin-7-yl]oxybutanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCCOc1c(C)cc2cccnc2c1N1CCC[NH+](CC1)Cc1csc(n1)N1CCC(O)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C28H37N5O4S/c1-20-17-21-5-2-9-29-25(21)26(27(20)37-16-3-6-24(35)36)32-11-4-10-31(14-15-32)18-22-19-38-28(30-22)33-12-7-23(34)8-13-33/h2,5,9,17,19,23,34H,3-4,6-8,10-16,18H2,1H3,(H,35,36)/p+1 |
| InChIKey | InChI | 1.03 | OROWGUJESLHVQL-UHFFFAOYSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cc2cccnc2c(N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(O)CC5)c1OCCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2cccnc2c(c1OCCCC(=O)O)N3CCC[NH+](CC3)Cc4csc(n4)N5CCC(CC5)O |
