A1BZV
Summary
| Name: | 5-({3-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]propyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| Formula: | C33 H34 Cl N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 568.108 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-({3-[(4-{[(2-chloro[1,1'-biphenyl]-4-yl)methyl]amino}butyl)amino]propyl}amino)benzo[c][2,6]naphthyridine-8-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 5-[3-[4-[(3-chloranyl-4-phenyl-phenyl)methylamino]butylamino]propylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1cc2nc(NCCCNCCCCNCc3ccc(c4ccccc4)c(Cl)c3)c3ccncc3c2cc1 |
| InChI | InChI | 1.06 | InChI=1S/C33H34ClN5O2/c34-30-19-23(9-11-26(30)24-7-2-1-3-8-24)21-36-15-5-4-14-35-16-6-17-38-32-28-13-18-37-22-29(28)27-12-10-25(33(40)41)20-31(27)39-32/h1-3,7-13,18-20,22,35-36H,4-6,14-17,21H2,(H,38,39)(H,40,41) |
| InChIKey | InChI | 1.06 | YGSBXLFHIHPIKN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc2c(c1)nc(NCCCNCCCCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCCCNCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O |
