A1ENU
Summary
| Name: | ~{N}-(4-ethoxyphenyl)-4-[(10~{R},15~{S})-10-(4-methylphenyl)-12,14-bis(oxidanylidene)-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide |
| Formula: | C35 H30 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 570.637 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-(4-ethoxyphenyl)-4-[(10~{R},15~{S})-10-(4-methylphenyl)-12,14-bis(oxidanylidene)-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C35H30N4O4/c1-3-43-26-18-14-24(15-19-26)36-33(40)23-12-16-25(17-13-23)38-34(41)30-20-28-27-6-4-5-7-29(27)37-31(28)32(39(30)35(38)42)22-10-8-21(2)9-11-22/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32+/m0/s1 |
| InChIKey | InChI | 1.06 | TWVNKXGXAVLXDQ-XDFJSJKPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)[C@@H]4Cc5c([nH]c6ccccc56)[C@H](N4C3=O)c7ccc(C)cc7)cc1 |
| SMILES | CACTVS | 3.385 | CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)[CH]4Cc5c([nH]c6ccccc56)[CH](N4C3=O)c7ccc(C)cc7)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)[C@@H]4Cc5c6ccccc6[nH]c5[C@H](N4C3=O)c7ccc(cc7)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)C4Cc5c6ccccc6[nH]c5C(N4C3=O)c7ccc(cc7)C |
