C86H111Cl3N22O7 — CID 162231001
4-[2-(4-chloro-1,5-dimethylpyrazol-3-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[1-(2-methoxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 162231001) has the molecular formula C86H111Cl3N22O7 and a molecular weight of 1671.34 g/mol. Its IUPAC name is 4-[2-(4-chloro-1,5-dimethylpyrazol-3-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[1-(2-methoxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
| Compound Name | 4-[2-(4-chloro-1,5-dimethylpyrazol-3-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[1-(2-methoxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 162231001 |
| Molecular Formula | C86H111Cl3N22O7 |
| Molecular Weight | 1671.34 g/mol |
| Exact Mass | 1668.81 |
| IUPAC Name | 4-[2-(4-chloro-1,5-dimethylpyrazol-3-yl)ethylamino]-3-[6-[1-(2-methoxyethyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[(2R)-2-hydroxy-3-methoxypropyl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-[1-(2-methoxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
| SMILES | COCCN1CCC(N2CCC(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1.COCCN1CCC(c2cc(C)c3nc(-c4c(NCCc5nn(C)c(C)c5Cl)cc[nH]c4=O)[nH]c3c2)CC1.COC[C@H](O)CN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1 |
| InChI | InChI=1S/C31H41ClN8O2.C28H36ClN7O2.C27H34ClN7O3/c1-21-17-23(22-4-12-39(13-5-22)25-6-10-38(11-7-25)15-16-42-2)18-27-29(21)37-30(36-27)28-26(3-8-34-31(28)41)33-9-14-40-20-24(32)19-35-40;1-17-15-20(19-7-11-36(12-8-19)13-14-38-4)16-23-26(17)33-27(32-23)24-21(5-10-31-28(24)37)30-9-6-22-25(29)18(2)35(3)34-22;1-17-11-19(18-4-8-34(9-5-18)15-21(36)16-38-2)12-23-25(17)33-26(32-23)24-22(3-6-30-27(24)37)29-7-10-35-14-20(28)13-31-35/h3,8,17-20,22,25H,4-7,9-16H2,1-2H3,(H,36,37)(H2,33,34,41);5,10,15-16,19H,6-9,11-14H2,1-4H3,(H,32,33)(H2,30,31,37);3,6,11-14,18,21,36H,4-5,7-10,15-16H2,1-2H3,(H,32,33)(H2,29,30,37)/t;;21-/m..1/s1 |
| InChIKey | ZVKSBISMFZHVNZ-KJUWDYDLSA-N |
| XLogP | 12.26 |
| TPSA | 335.05 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 118 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1671.34 |
| LogP ≤ 5 | 12.26 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 23 |