C106H128Cl4N30O6 — CID 91541550
bis((2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide);(2R)-N-(5-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-N-(6-chloro-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 91541550) has the molecular formula C106H128Cl4N30O6 and a molecular weight of 2060.21 g/mol. Its IUPAC name is bis((2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide);(2R)-N-(5-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-N-(6-chloro-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide.
| Compound Name | bis((2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide);(2R)-N-(5-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-N-(6-chloro-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide |
|---|---|
| PubChem CID | 91541550 |
| Molecular Formula | C106H128Cl4N30O6 |
| Molecular Weight | 2060.21 g/mol |
| Exact Mass | 2056.94 |
| IUPAC Name | bis((2R)-N-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide);(2R)-N-(5-tert-butyl-1-methylbenzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-N-(6-chloro-1H-benzimidazol-2-yl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide;(2R)-4-(3-chloro-2-pyridinyl)-N-(6-methoxy-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide |
| SMILES | COc1ccc2nc(NC(=O)N3CCN(c4ncccc4Cl)C[C@H]3C)[nH]c2c1.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2cc(C(C)(C)C)ccc2n1C.C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1nc2ccc(Cl)cc2[nH]1.Cc1cccnc1N1CCN(C(=O)Nc2nc3ccc(C(C)(C)C)cc3[nH]2)[C@H](C)C1.Cc1cccnc1N1CCN(C(=O)Nc2nc3ccc(C(C)(C)C)cc3[nH]2)[C@H](C)C1 |
| InChI | InChI=1S/C23H29ClN6O.2C23H30N6O.C19H21ClN6O2.C18H18Cl2N6O/c1-15-14-29(20-17(24)7-6-10-25-20)11-12-30(15)22(31)27-21-26-18-13-16(23(2,3)4)8-9-19(18)28(21)5;2*1-15-7-6-10-24-20(15)28-11-12-29(16(2)14-28)22(30)27-21-25-18-9-8-17(23(3,4)5)13-19(18)26-21;1-12-11-25(17-14(20)4-3-7-21-17)8-9-26(12)19(27)24-18-22-15-6-5-13(28-2)10-16(15)23-18;1-11-10-25(16-13(20)3-2-6-21-16)7-8-26(11)18(27)24-17-22-14-5-4-12(19)9-15(14)23-17/h6-10,13,15H,11-12,14H2,1-5H3,(H,26,27,31);2*6-10,13,16H,11-12,14H2,1-5H3,(H2,25,26,27,30);3-7,10,12H,8-9,11H2,1-2H3,(H2,22,23,24,27);2-6,9,11H,7-8,10H2,1H3,(H2,22,23,24,27)/t15-;2*16-;12-;11-/m11111/s1 |
| InChIKey | YZXJIFNPGBDDRD-QZDSPURHSA-N |
| XLogP | 20.64 |
| TPSA | 384.12 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2060.21 |
| LogP ≤ 5 | 20.64 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 22 |