A1I9M
Summary
| Name: | 5-[[(3~{E})-3-[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]iminopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C28 H25 Cl2 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 566.435 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[(3~{E})-3-[4-[2-(3,4-dichlorophenyl)ethylamino]-4-oxidanylidene-butanoyl]iminopropyl]amino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H25Cl2N5O4/c29-22-5-2-17(14-23(22)30)8-13-33-26(37)7-6-25(36)32-10-1-11-34-27-20-9-12-31-16-21(20)19-4-3-18(28(38)39)15-24(19)35-27/h2-5,9-10,12,14-16H,1,6-8,11,13H2,(H,33,37)(H,34,35)(H,38,39)/b32-10+ |
| InChIKey | InChI | 1.06 | MDSSDLXQZDAQAA-INRUPRTJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCC(=O)NCCc3ccc(Cl)c(Cl)c3)c4ccncc24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCNC(=O)CCC(=O)/N=C/CCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CCNC(=O)CCC(=O)N=CCCNc2c3ccncc3c4ccc(cc4n2)C(=O)O)Cl)Cl |
