C112H126Cl3N21O10 — CID 158550589
3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-5-methylpyridine-3-carboxamide (PubChem CID 158550589) has the molecular formula C112H126Cl3N21O10 and a molecular weight of 2032.74 g/mol. Its IUPAC name is 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-5-methylpyridine-3-carboxamide.
| Compound Name | 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-5-methylpyridine-3-carboxamide |
|---|---|
| PubChem CID | 158550589 |
| Molecular Formula | C112H126Cl3N21O10 |
| Molecular Weight | 2032.74 g/mol |
| Exact Mass | 2029.91 |
| IUPAC Name | 3-[(1-acetylpiperidin-4-yl)methyl]-2-amino-5-[3-(5-methoxy-1-oxidopyridin-1-ium-3-yl)phenyl]-5-methylimidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(cyclopropylmethyl)imidazol-4-one;2-amino-5-[3-(3-chlorophenyl)phenyl]-5-cyclopropyl-3-(2-hydroxyethyl)imidazol-4-one;2-amino-5-[3-(6-chloropyrazin-2-yl)phenyl]-3-methyl-5-phenylimidazol-4-one;N-[(1R,3S)-3-[[(4R)-2-amino-4-(2-cyclohexylethyl)-1-methyl-5-oxoimidazol-4-yl]methyl]cyclohexyl]-5-methylpyridine-3-carboxamide |
| SMILES | CN1C(=O)C(c2ccccc2)(c2cccc(-c3cncc(Cl)n3)c2)N=C1N.COc1cc(-c2cccc(C3(C)N=C(N)N(CC4CCN(C(C)=O)CC4)C3=O)c2)c[n+]([O-])c1.Cc1cncc(C(=O)N[C@@H]2CCC[C@H](C[C@@]3(CCC4CCCCC4)N=C(N)N(C)C3=O)C2)c1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC1CC1.NC1=NC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CCO |
| InChI | InChI=1S/C26H39N5O2.C24H29N5O4.C22H22ClN3O.C20H16ClN5O.C20H20ClN3O2/c1-18-13-21(17-28-16-18)23(32)29-22-10-6-9-20(14-22)15-26(24(33)31(2)25(27)30-26)12-11-19-7-4-3-5-8-19;1-16(30)27-9-7-17(8-10-27)13-29-22(31)24(2,26-23(29)25)20-6-4-5-18(11-20)19-12-21(33-3)15-28(32)14-19;23-19-6-2-4-16(12-19)15-3-1-5-18(11-15)22(17-9-10-17)20(27)26(21(24)25-22)13-14-7-8-14;1-26-18(27)20(25-19(26)22,14-7-3-2-4-8-14)15-9-5-6-13(10-15)16-11-23-12-17(21)24-16;21-17-6-2-4-14(12-17)13-3-1-5-16(11-13)20(15-7-8-15)18(26)24(9-10-25)19(22)23-20/h13,16-17,19-20,22H,3-12,14-15H2,1-2H3,(H2,27,30)(H,29,32);4-6,11-12,14-15,17H,7-10,13H2,1-3H3,(H2,25,26);1-6,11-12,14,17H,7-10,13H2,(H2,24,25);2-12H,1H3,(H2,22,25);1-6,11-12,15,25H,7-10H2,(H2,22,23)/t20-,22+,26+;;;;/m0..../s1 |
| InChIKey | HPQZSACCTVDGLM-MITDTIIXSA-N |
| XLogP | 15.35 |
| TPSA | 437.93 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 146 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2032.74 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 23 |
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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