C122H159Cl4N23O8S — CID 162046999
6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[1-(methylamino)-1-oxopropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[(1-methylpyrrol-2-yl)methyl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propan-2-ylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide (PubChem CID 162046999) has the molecular formula C122H159Cl4N23O8S and a molecular weight of 2249.65 g/mol. Its IUPAC name is 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[1-(methylamino)-1-oxopropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[(1-methylpyrrol-2-yl)methyl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propan-2-ylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide.
| Compound Name | 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[1-(methylamino)-1-oxopropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[(1-methylpyrrol-2-yl)methyl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propan-2-ylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide |
|---|---|
| PubChem CID | 162046999 |
| Molecular Formula | C122H159Cl4N23O8S |
| Molecular Weight | 2249.65 g/mol |
| Exact Mass | 2246.12 |
| IUPAC Name | 6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[1-(methylamino)-1-oxopropan-2-yl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-3-[(1-methylpyrrol-2-yl)methyl]-2-oxo-5-phenylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-2-oxo-5-phenyl-3-propan-2-ylimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide;6-chloro-2,4-dimethyl-N-[3-[4-[(5R)-5-phenyl-3-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]piperidin-1-yl]butyl]pyridine-3-carboxamide |
| SMILES | CNC(=O)C(C)N1C[C@@H](c2ccccc2)N(C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)C1=O.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(C(C)C)C[C@H]2c2ccccc2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=O)N(Cc3cccn3C)C[C@H]2c2ccccc2)CC1.Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N2C(=S)N(c3ccccn3)C[C@H]2c2ccccc2)CC1 |
| InChI | InChI=1S/C32H41ClN6O2.C31H37ClN6OS.C30H41ClN6O3.C29H40ClN5O2/c1-22-19-29(33)35-24(3)30(22)31(40)34-15-12-23(2)37-17-13-26(14-18-37)39-28(25-9-6-5-7-10-25)21-38(32(39)41)20-27-11-8-16-36(27)4;1-21-19-27(32)35-23(3)29(21)30(39)34-16-12-22(2)36-17-13-25(14-18-36)38-26(24-9-5-4-6-10-24)20-37(31(38)40)28-11-7-8-15-33-28;1-19-17-26(31)34-21(3)27(19)29(39)33-14-11-20(2)35-15-12-24(13-16-35)37-25(23-9-7-6-8-10-23)18-36(30(37)40)22(4)28(38)32-5;1-19(2)34-18-25(23-9-7-6-8-10-23)35(29(34)37)24-12-15-33(16-13-24)21(4)11-14-31-28(36)27-20(3)17-26(30)32-22(27)5/h5-11,16,19,23,26,28H,12-15,17-18,20-21H2,1-4H3,(H,34,40);4-11,15,19,22,25-26H,12-14,16-18,20H2,1-3H3,(H,34,39);6-10,17,20,22,24-25H,11-16,18H2,1-5H3,(H,32,38)(H,33,39);6-10,17,19,21,24-25H,11-16,18H2,1-5H3,(H,31,36)/t23?,28-;22?,26-;20?,22?,25-;21?,25-/m0000/s1 |
| InChIKey | YYAFATIJMRGZQC-IQAWMAEJSA-N |
| XLogP | 20.06 |
| TPSA | 304.97 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2249.65 |
| LogP ≤ 5 | 20.06 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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