LPQ
Summary
| Name: | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide |
| Synonyms: | (3'R,4'S)-6-[2-(2,6-Dichloro-4-methyl-phenoxy)-ethoxy]-1',2',3',4',5',6'-hexahydro-[3,4']bipyridinyl-3'-carboxylic acid (2-chloro-5-cyclopropylaminomethyl-benzyl)-cyclopropyl-amide |
| Formula: | C34 H39 Cl3 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 658.057 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R,4S)-N-{2-chloro-5-[(cyclopropylamino)methyl]benzyl}-N-cyclopropyl-4-{6-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]pyridin-3-yl}piperidine-3-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (3R,4S)-N-[[2-chloro-5-[(cyclopropylamino)methyl]phenyl]methyl]-N-cyclopropyl-4-[6-[2-(2,6-dichloro-4-methyl-phenoxy)ethoxy]pyridin-3-yl]piperidine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N(C1CC1)Cc2cc(ccc2Cl)CNC3CC3)C6C(c5ccc(OCCOc4c(Cl)cc(cc4Cl)C)nc5)CCNC6 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(Cl)c(OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(Cl)c(OCCOc2ccc(cn2)[CH]3CCNC[CH]3C(=O)N(Cc4cc(CNC5CC5)ccc4Cl)C6CC6)c(Cl)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)[C@H]3CCNC[C@@H]3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(c(c(c1)Cl)OCCOc2ccc(cn2)C3CCNCC3C(=O)N(Cc4cc(ccc4Cl)CNC5CC5)C6CC6)Cl |
| InChI | InChI | 1.03 | InChI=1S/C34H39Cl3N4O3/c1-21-14-30(36)33(31(37)15-21)44-13-12-43-32-9-3-23(18-40-32)27-10-11-38-19-28(27)34(42)41(26-6-7-26)20-24-16-22(2-8-29(24)35)17-39-25-4-5-25/h2-3,8-9,14-16,18,25-28,38-39H,4-7,10-13,17,19-20H2,1H3/t27-,28+/m1/s1 |
| InChIKey | InChI | 1.03 | MUNGQQYSICIEKG-IZLXSDGUSA-N |
