C148H180ClF3N32O16 — CID 160728023
4-[5-(benzylamino)-6-oxo-1-phenylpyridazin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide;4-[5-[(4-benzylcyclohexyl)amino]-6-oxo-1-phenylpyridazin-4-yl]-N-(5-chloro-2,4-dimethoxyphenyl)piperazine-1-carboxamide;N-benzyl-4-[5-[3-(dimethylamino)propylamino]-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-carboxamide;4-[5-[2-(diethylamino)ethylamino]-6-oxo-1-phenylpyridazin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;ethyl 1-[5-[4-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate (PubChem CID 160728023) has the molecular formula C148H180ClF3N32O16 and a molecular weight of 2755.72 g/mol. Its IUPAC name is 4-[5-(benzylamino)-6-oxo-1-phenylpyridazin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide;4-[5-[(4-benzylcyclohexyl)amino]-6-oxo-1-phenylpyridazin-4-yl]-N-(5-chloro-2,4-dimethoxyphenyl)piperazine-1-carboxamide;N-benzyl-4-[5-[3-(dimethylamino)propylamino]-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-carboxamide;4-[5-[2-(diethylamino)ethylamino]-6-oxo-1-phenylpyridazin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;ethyl 1-[5-[4-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate.
| Compound Name | 4-[5-(benzylamino)-6-oxo-1-phenylpyridazin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide;4-[5-[(4-benzylcyclohexyl)amino]-6-oxo-1-phenylpyridazin-4-yl]-N-(5-chloro-2,4-dimethoxyphenyl)piperazine-1-carboxamide;N-benzyl-4-[5-[3-(dimethylamino)propylamino]-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-carboxamide;4-[5-[2-(diethylamino)ethylamino]-6-oxo-1-phenylpyridazin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;ethyl 1-[5-[4-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate |
|---|---|
| PubChem CID | 160728023 |
| Molecular Formula | C148H180ClF3N32O16 |
| Molecular Weight | 2755.72 g/mol |
| Exact Mass | 2753.39 |
| IUPAC Name | 4-[5-(benzylamino)-6-oxo-1-phenylpyridazin-4-yl]-N-(2,5-dimethoxyphenyl)piperazine-1-carboxamide;4-[5-[(4-benzylcyclohexyl)amino]-6-oxo-1-phenylpyridazin-4-yl]-N-(5-chloro-2,4-dimethoxyphenyl)piperazine-1-carboxamide;N-benzyl-4-[5-[3-(dimethylamino)propylamino]-6-oxo-1-phenylpyridazin-4-yl]piperazine-1-carboxamide;4-[5-[2-(diethylamino)ethylamino]-6-oxo-1-phenylpyridazin-4-yl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide;ethyl 1-[5-[4-(tert-butylcarbamoyl)piperazin-1-yl]-3-oxo-2-phenylpyridazin-4-yl]piperidine-3-carboxylate |
| SMILES | CCN(CC)CCNc1c(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)cnn(-c2ccccc2)c1=O.CCOC(=O)C1CCCN(c2c(N3CCN(C(=O)NC(C)(C)C)CC3)cnn(-c3ccccc3)c2=O)C1.CN(C)CCCNc1c(N2CCN(C(=O)NCc3ccccc3)CC2)cnn(-c2ccccc2)c1=O.COc1cc(OC)c(NC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NC3CCC(Cc4ccccc4)CC3)CC2)cc1Cl.COc1ccc(OC)c(NC(=O)N2CCN(c3cnn(-c4ccccc4)c(=O)c3NCc3ccccc3)CC2)c1 |
| InChI | InChI=1S/C36H41ClN6O4.C30H32N6O4.C28H34F3N7O2.C27H35N7O2.C27H38N6O4/c1-46-32-23-33(47-2)30(22-29(32)37)40-36(45)42-19-17-41(18-20-42)31-24-38-43(28-11-7-4-8-12-28)35(44)34(31)39-27-15-13-26(14-16-27)21-25-9-5-3-6-10-25;1-39-24-13-14-27(40-2)25(19-24)33-30(38)35-17-15-34(16-18-35)26-21-32-36(23-11-7-4-8-12-23)29(37)28(26)31-20-22-9-5-3-6-10-22;1-3-35(4-2)15-14-32-25-24(20-33-38(26(25)39)23-8-6-5-7-9-23)36-16-18-37(19-17-36)27(40)34-22-12-10-21(11-13-22)28(29,30)31;1-31(2)15-9-14-28-25-24(21-30-34(26(25)35)23-12-7-4-8-13-23)32-16-18-33(19-17-32)27(36)29-20-22-10-5-3-6-11-22;1-5-37-25(35)20-10-9-13-32(19-20)23-22(18-28-33(24(23)34)21-11-7-6-8-12-21)30-14-16-31(17-15-30)26(36)29-27(2,3)4/h3-12,22-24,26-27,39H,13-21H2,1-2H3,(H,40,45);3-14,19,21,31H,15-18,20H2,1-2H3,(H,33,38);5-13,20,32H,3-4,14-19H2,1-2H3,(H,34,40);3-8,10-13,21,28H,9,14-20H2,1-2H3,(H,29,36);6-8,11-12,18,20H,5,9-10,13-17,19H2,1-4H3,(H,29,36) |
| InChIKey | RTYUESZQKRRREB-UHFFFAOYSA-N |
| XLogP | 20.32 |
| TPSA | 473.41 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 40 |
| Heavy Atoms | 200 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2755.72 |
| LogP ≤ 5 | 20.32 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 38 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|