Q6N
Summary
| Name: | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid |
| Formula: | C39 H51 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 685.852 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)/t24-,25+,27-,28+,39- |
| InChIKey | InChI | 1.03 | LWULHXVBLMWCHO-MWKTWYAFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)c1cc(ccc1n2c(cc(n2)C(=O)NC3(C4CC5CC(C4)CC3C5)C(=O)O)c6c(cccc6OC)OC)C(=O)N(C)CCCN(C)C |
