C127H139N21O12 — CID 167646003
6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one (PubChem CID 167646003) has the molecular formula C127H139N21O12 and a molecular weight of 2151.64 g/mol. Its IUPAC name is 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one.
| Compound Name | 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one |
|---|---|
| PubChem CID | 167646003 |
| Molecular Formula | C127H139N21O12 |
| Molecular Weight | 2151.64 g/mol |
| Exact Mass | 2150.09 |
| IUPAC Name | 6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[3-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]triazol-1-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one |
| SMILES | C=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cn5cc(C6CCN(C(=O)C7(C)CCC7)CC6)cn5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cn5cc(C6CCN(C(=O)C7(C)CCC7)CC6)nn5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cn5ccc(C6CCN(C(=O)C7(C)CCC7)CC6)n5)ccc2c34)C(=O)N1 |
| InChI | InChI=1S/3C32H35N5O3.C31H34N6O3/c1-20-7-9-27(29(38)33-20)37-26-10-8-22(23-5-3-6-24(28(23)26)30(37)39)19-36-18-13-25(34-36)21-11-16-35(17-12-21)31(40)32(2)14-4-15-32;1-20-7-9-27(29(38)34-20)37-26-10-8-22(24-5-3-6-25(28(24)26)30(37)39)17-21-18-33-36(19-21)23-11-15-35(16-12-23)31(40)32(2)13-4-14-32;1-20-7-9-27(29(38)34-20)37-26-10-8-22(24-5-3-6-25(28(24)26)30(37)39)18-36-19-23(17-33-36)21-11-15-35(16-12-21)31(40)32(2)13-4-14-32;1-19-7-9-26(28(38)32-19)37-25-10-8-21(22-5-3-6-23(27(22)25)29(37)39)17-36-18-24(33-34-36)20-11-15-35(16-12-20)30(40)31(2)13-4-14-31/h3,5-6,8,10,13,18,21,27H,1,4,7,9,11-12,14-17,19H2,2H3,(H,33,38);3,5-6,8,10,18-19,23,27H,1,4,7,9,11-17H2,2H3,(H,34,38);3,5-6,8,10,17,19,21,27H,1,4,7,9,11-16,18H2,2H3,(H,34,38);3,5-6,8,10,18,20,26H,1,4,7,9,11-17H2,2H3,(H,32,38) |
| InChIKey | PWNMFRWTOPFFKY-UHFFFAOYSA-N |
| XLogP | 18.33 |
| TPSA | 363.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2151.64 |
| LogP ≤ 5 | 18.33 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 21 |