R69
Summary
| Name: | N-[4-({4-[5-(DIMETHYLAMINO)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE |
| Formula: | C28 H31 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 501.577 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3R,4R)-4-{[(4-{[5-(dimethylamino)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-(5-dimethylamino-2-hydroxy-phenyl)carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1cc(N(C)C)ccc1O)c2ccc(cc2)C(=O)NC4CCCNCC4NC(=O)c3ccncc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4 |
| SMILES | CACTVS | 3.341 | CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(C)c1ccc(c(c1)C(=O)c2ccc(cc2)C(=O)NC3CCCNCC3NC(=O)c4ccncc4)O |
| InChI | InChI | 1.03 | InChI=1S/C28H31N5O4/c1-33(2)21-9-10-25(34)22(16-21)26(35)18-5-7-19(8-6-18)27(36)31-23-4-3-13-30-17-24(23)32-28(37)20-11-14-29-15-12-20/h5-12,14-16,23-24,30,34H,3-4,13,17H2,1-2H3,(H,31,36)(H,32,37)/t23-,24-/m1/s1 |
| InChIKey | InChI | 1.03 | NYQLXXDGJNYPPH-DNQXCXABSA-N |
