C119H148Cl4N28O10 — CID 161322018
4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-iminobutyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 161322018) has the molecular formula C119H148Cl4N28O10 and a molecular weight of 2272.49 g/mol. Its IUPAC name is 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-iminobutyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one.
| Compound Name | 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-iminobutyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
|---|---|
| PubChem CID | 161322018 |
| Molecular Formula | C119H148Cl4N28O10 |
| Molecular Weight | 2272.49 g/mol |
| Exact Mass | 2269.07 |
| IUPAC Name | 4-[[(2S)-2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-[6-[1-[1-(2-hydroxyethyl)piperidin-4-yl]piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1,4-dioxaspiro[4.5]decan-8-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(4-iminobutyl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one;4-[2-(4-chloropyrazol-1-yl)ethylamino]-3-[6-[1-(1-methoxypropan-2-yl)piperidin-4-yl]-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one |
| SMILES | COCC(C)N1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1.COc1ccc([C@H](O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(C4CCN(C5CCN(CCO)CC5)CC4)cc3[nH]2)cc1Cl.Cc1cc(C2CCN(C3CCC4(CC3)OCCO4)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12.[H]/N=C/CCCN1CCC(c2cc(C)c3nc(-c4c(NCCn5cc(Cl)cn5)cc[nH]c4=O)[nH]c3c2)CC1 |
| InChI | InChI=1S/C34H43ClN6O4.C31H38ClN7O3.C27H33ClN8O.C27H34ClN7O2/c1-21-17-24(22-6-13-41(14-7-22)25-8-11-40(12-9-25)15-16-42)19-28-32(21)39-33(38-28)31-27(5-10-36-34(31)44)37-20-29(43)23-3-4-30(45-2)26(35)18-23;1-20-16-22(21-5-11-38(12-6-21)24-2-7-31(8-3-24)41-14-15-42-31)17-26-28(20)37-29(36-26)27-25(4-9-34-30(27)40)33-10-13-39-19-23(32)18-35-39;1-18-14-20(19-5-11-35(12-6-19)10-3-2-7-29)15-23-25(18)34-26(33-23)24-22(4-8-31-27(24)37)30-9-13-36-17-21(28)16-32-36;1-17-12-20(19-5-9-34(10-6-19)18(2)16-37-3)13-23-25(17)33-26(32-23)24-22(4-7-30-27(24)36)29-8-11-35-15-21(28)14-31-35/h3-5,10,17-19,22,25,29,42-43H,6-9,11-16,20H2,1-2H3,(H,38,39)(H2,36,37,44);4,9,16-19,21,24H,2-3,5-8,10-15H2,1H3,(H,36,37)(H2,33,34,40);4,7-8,14-17,19,29H,2-3,5-6,9-13H2,1H3,(H,33,34)(H2,30,31,37);4,7,12-15,18-19H,5-6,8-11,16H2,1-3H3,(H,32,33)(H2,29,30,36)/b;;29-7+;/t29-;;;/m1.../s1 |
| InChIKey | VKGPSMSONUUXHW-PGYFOVLUSA-N |
| XLogP | 18.92 |
| TPSA | 465.17 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 161 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2272.49 |
| LogP ≤ 5 | 18.92 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 30 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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