R94
Summary
| Name: | N-(4-{[4-(2-HYDROXY-5-PIPERIDIN-1-YLBENZOYL)BENZOYL]AMINO}AZEPAN-3-YL)ISONICOTINAMIDE |
| Formula: | C31 H35 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 541.641 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-{(3R,4R)-4-[({4-[(2-hydroxy-5-piperidin-1-ylphenyl)carbonyl]phenyl}carbonyl)amino]azepan-3-yl}pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.5.0 | N-[(3R,4R)-4-[[4-(2-hydroxy-5-piperidin-1-yl-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)N4CCCCC4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4)N5CCCCC5 |
| SMILES | CACTVS | 3.341 | Oc1ccc(cc1C(=O)c2ccc(cc2)C(=O)N[CH]3CCCNC[CH]3NC(=O)c4ccncc4)N5CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)N[C@@H]4CCCNC[C@H]4NC(=O)c5ccncc5 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C(=O)c2cc(ccc2O)N3CCCCC3)C(=O)NC4CCCNCC4NC(=O)c5ccncc5 |
| InChI | InChI | 1.03 | InChI=1S/C31H35N5O4/c37-28-11-10-24(36-17-2-1-3-18-36)19-25(28)29(38)21-6-8-22(9-7-21)30(39)34-26-5-4-14-33-20-27(26)35-31(40)23-12-15-32-16-13-23/h6-13,15-16,19,26-27,33,37H,1-5,14,17-18,20H2,(H,34,39)(H,35,40)/t26-,27-/m1/s1 |
| InChIKey | InChI | 1.03 | VXVVBHZWCMDJPJ-KAYWLYCHSA-N |
