C169H191ClN26O11S — CID 160511231
4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;5-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]piperazin-1-yl]-4-(2-cyclohexylethoxy)-2-phenylpyridazin-3-one;4-(2-cyclohexylethoxy)-5-[4-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;4-(2,3-dihydro-1H-inden-2-yloxy)-2-phenyl-5-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]pyridazin-3-one;4-[(1-methylpiperidin-2-yl)methoxy]-2-phenyl-5-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridazin-3-one (PubChem CID 160511231) has the molecular formula C169H191ClN26O11S and a molecular weight of 2830.08 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;5-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]piperazin-1-yl]-4-(2-cyclohexylethoxy)-2-phenylpyridazin-3-one;4-(2-cyclohexylethoxy)-5-[4-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;4-(2,3-dihydro-1H-inden-2-yloxy)-2-phenyl-5-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]pyridazin-3-one;4-[(1-methylpiperidin-2-yl)methoxy]-2-phenyl-5-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridazin-3-one.
| Compound Name | 4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;5-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]piperazin-1-yl]-4-(2-cyclohexylethoxy)-2-phenylpyridazin-3-one;4-(2-cyclohexylethoxy)-5-[4-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;4-(2,3-dihydro-1H-inden-2-yloxy)-2-phenyl-5-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]pyridazin-3-one;4-[(1-methylpiperidin-2-yl)methoxy]-2-phenyl-5-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridazin-3-one |
|---|---|
| PubChem CID | 160511231 |
| Molecular Formula | C169H191ClN26O11S |
| Molecular Weight | 2830.08 g/mol |
| Exact Mass | 2827.46 |
| IUPAC Name | 4-(1-benzylpiperidin-4-yl)oxy-5-[4-[(1-methylpyrrol-2-yl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;5-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methyl]piperazin-1-yl]-4-(2-cyclohexylethoxy)-2-phenylpyridazin-3-one;4-(2-cyclohexylethoxy)-5-[4-[(3,5-dimethyl-4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one;4-(2,3-dihydro-1H-inden-2-yloxy)-2-phenyl-5-[4-[(4-pyridin-2-ylphenyl)methyl]piperazin-1-yl]pyridazin-3-one;4-[(1-methylpiperidin-2-yl)methoxy]-2-phenyl-5-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]pyridazin-3-one |
| SMILES | CN1CCCCC1COc1c(N2CCN(Cc3csc(-c4ccccc4)n3)CC2)cnn(-c2ccccc2)c1=O.Cc1cc(CN2CCN(c3cnn(-c4ccccc4)c(=O)c3OCCC3CCCCC3)CC2)cc(C)c1OCc1ccccc1.Cn1cccc1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2OC2CCN(Cc3ccccc3)CC2)CC1.O=c1c(OC2Cc3ccccc3C2)c(N2CCN(Cc3ccc(-c4ccccn4)cc3)CC2)cnn1-c1ccccc1.O=c1c(OCCC2CCCCC2)c(N2CCN(Cc3cccn3-c3ccc(Cl)cc3)CC2)cnn1-c1ccccc1 |
| InChI | InChI=1S/C38H46N4O3.C35H33N5O2.C33H38ClN5O2.C32H38N6O2.C31H36N6O2S/c1-29-24-33(25-30(2)36(29)45-28-32-14-8-4-9-15-32)27-40-19-21-41(22-20-40)35-26-39-42(34-16-10-5-11-17-34)38(43)37(35)44-23-18-31-12-6-3-7-13-31;41-35-34(42-31-22-28-8-4-5-9-29(28)23-31)33(24-37-40(35)30-10-2-1-3-11-30)39-20-18-38(19-21-39)25-26-13-15-27(16-14-26)32-12-6-7-17-36-32;34-27-13-15-28(16-14-27)38-18-7-12-30(38)25-36-19-21-37(22-20-36)31-24-35-39(29-10-5-2-6-11-29)33(40)32(31)41-23-17-26-8-3-1-4-9-26;1-34-16-8-13-28(34)25-36-19-21-37(22-20-36)30-23-33-38(27-11-6-3-7-12-27)32(39)31(30)40-29-14-17-35(18-15-29)24-26-9-4-2-5-10-26;1-34-15-9-8-14-27(34)22-39-29-28(20-32-37(31(29)38)26-12-6-3-7-13-26)36-18-16-35(17-19-36)21-25-23-40-30(33-25)24-10-4-2-5-11-24/h4-5,8-11,14-17,24-26,31H,3,6-7,12-13,18-23,27-28H2,1-2H3;1-17,24,31H,18-23,25H2;2,5-7,10-16,18,24,26H,1,3-4,8-9,17,19-23,25H2;2-13,16,23,29H,14-15,17-22,24-25H2,1H3;2-7,10-13,20,23,27H,8-9,14-19,21-22H2,1H3 |
| InChIKey | QTBKINMVINWNHD-UHFFFAOYSA-N |
| XLogP | 27.09 |
| TPSA | 304.35 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 43 |
| Heavy Atoms | 208 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2830.08 |
| LogP ≤ 5 | 27.09 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 38 |