R96
Summary
| Name: | N-[4-({4-[5-(3,3-DIMETHYLPIPERIDIN-1-YL)-2-HYDROXYBENZOYL]BENZOYL}AMINO)AZEPAN-3-YL]ISONICOTINAMIDE |
| Formula: | C33 H39 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 569.694 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-[(3R,4R)-4-{[(4-{[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-[5-(3,3-dimethylpiperidin-1-yl)-2-hydroxy-phenyl]carbonylphenyl]carbonylamino]azepan-3-yl]pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(c1ccncc1)NC5CNCCCC5NC(=O)c2ccc(cc2)C(=O)c3cc(ccc3O)N4CCCC(C4)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 |
| SMILES | CACTVS | 3.341 | CC1(C)CCCN(C1)c2ccc(O)c(c2)C(=O)c3ccc(cc3)C(=O)N[CH]4CCCNC[CH]4NC(=O)c5ccncc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5)O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1(CCCN(C1)c2ccc(c(c2)C(=O)c3ccc(cc3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5)O)C |
| InChI | InChI | 1.03 | InChI=1S/C33H39N5O4/c1-33(2)14-4-18-38(21-33)25-10-11-29(39)26(19-25)30(40)22-6-8-23(9-7-22)31(41)36-27-5-3-15-35-20-28(27)37-32(42)24-12-16-34-17-13-24/h6-13,16-17,19,27-28,35,39H,3-5,14-15,18,20-21H2,1-2H3,(H,36,41)(H,37,42)/t27-,28-/m1/s1 |
| InChIKey | InChI | 1.03 | AHKNXDNYSCVWET-VSGBNLITSA-N |
