A1B0I
Summary
| Name: | 5-{2-[4-({[3-methyl-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}-1,4-dihydrobenzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C28 H30 F3 N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 545.55 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{2-[4-({[3-methyl-4-(trifluoromethoxy)phenyl]methyl}amino)butoxy]ethoxy}-1,4-dihydrobenzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[2-[4-[[3-methyl-4-(trifluoromethyloxy)phenyl]methylamino]butoxy]ethoxy]-1,4-dihydrobenzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | FC(F)(F)Oc1ccc(cc1C)CNCCCCOCCOc1nc2cc(ccc2c2CN=CCc21)C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C28H30F3N3O5/c1-18-14-19(4-7-25(18)39-28(29,30)31)16-32-9-2-3-11-37-12-13-38-26-22-8-10-33-17-23(22)21-6-5-20(27(35)36)15-24(21)34-26/h4-7,10,14-15,32H,2-3,8-9,11-13,16-17H2,1H3,(H,35,36) |
| InChIKey | InChI | 1.06 | BZUWWUCGXQJCJE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(CNCCCCOCCOc2nc3cc(ccc3c4CN=CCc24)C(O)=O)ccc1OC(F)(F)F |
| SMILES | CACTVS | 3.385 | Cc1cc(CNCCCCOCCOc2nc3cc(ccc3c4CN=CCc24)C(O)=O)ccc1OC(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1OC(F)(F)F)CNCCCCOCCOc2c3c(c4ccc(cc4n2)C(=O)O)CN=CC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1cc(ccc1OC(F)(F)F)CNCCCCOCCOc2c3c(c4ccc(cc4n2)C(=O)O)CN=CC3 |
