A1B0D
Summary
| Name: | 5-{[(3E)-3-({(E)-N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}imino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide |
| Formula: | C32 H29 Cl N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 565.065 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-{[(3E)-3-({(E)-N-[(2-chloro[1,1'-biphenyl]-4-yl)methyl]-beta-alanyl}imino)propyl]amino}benzo[c][2,6]naphthyridine-8-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | 5-[[(3~{E})-3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylimino]propyl]amino]benzo[c][2,6]naphthyridine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cc(ccc1c1ccccc1)CNCCC(=O)/N=C/CCNc1nc2cc(ccc2c2cnccc12)C(N)=O |
| InChI | InChI | 1.06 | InChI=1S/C32H29ClN6O2/c33-28-17-21(7-9-24(28)22-5-2-1-3-6-22)19-35-16-12-30(40)37-13-4-14-38-32-26-11-15-36-20-27(26)25-10-8-23(31(34)41)18-29(25)39-32/h1-3,5-11,13,15,17-18,20,35H,4,12,14,16,19H2,(H2,34,41)(H,38,39)/b37-13+ |
| InChIKey | InChI | 1.06 | YLLAGTCXVHAWOY-WMJGVATBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES | CACTVS | 3.385 | NC(=O)c1ccc2c(c1)nc(NCCC=NC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)/N=C/CCNc3c4ccncc4c5ccc(cc5n3)C(=O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)N=CCCNc3c4ccncc4c5ccc(cc5n3)C(=O)N |
