C179H233BN24O32Si3 — CID 159682238
N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indole-5-carbaldehyde;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]boronic acid;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid (PubChem CID 159682238) has the molecular formula C179H233BN24O32Si3 and a molecular weight of 3328.04 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indole-5-carbaldehyde;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]boronic acid;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid.
| Compound Name | N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indole-5-carbaldehyde;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]boronic acid;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid |
|---|---|
| PubChem CID | 159682238 |
| Molecular Formula | C179H233BN24O32Si3 |
| Molecular Weight | 3328.04 g/mol |
| Exact Mass | 3325.67 |
| IUPAC Name | N-(1-benzylpyrazol-4-yl)-4-oxo-5-[5-(piperazin-1-ylmethyl)-1H-inden-2-yl]cyclohexa-1,5-diene-1-carboxamide;tert-butyl 2-[5-[(1-benzylpyrazol-4-yl)carbamoyl]-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;tert-butyl 2-[5-methoxycarbonyl-2-oxo-1-(2-trimethylsilylethoxymethyl)-3-pyridinyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indole-1-carboxylate;1H-indole-5-carbaldehyde;[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]boronic acid;5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]indol-2-yl]-6-oxo-1-(2-trimethylsilylethoxymethyl)pyridine-3-carboxylic acid |
| SMILES | CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)Nc4cnn(Cc5ccccc5)c4)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(-c2cc(C(=O)O)cn(COCC[Si](C)(C)C)c2=O)n3C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)N1CCN(Cc2ccc3c(c2)cc(B(O)O)n3C(=O)OC(C)(C)C)CC1.COC(=O)c1cc(-c2cc3cc(CN4CCN(C(=O)OC(C)(C)C)CC4)ccc3n2C(=O)OC(C)(C)C)c(=O)n(COCC[Si](C)(C)C)c1.O=C1CC=C(C(=O)Nc2cnn(Cc3ccccc3)c2)C=C1C1=Cc2cc(CN3CCNCC3)ccc2C1.O=Cc1ccc2[nH]ccc2c1 |
| InChI | InChI=1S/C45H59N7O7Si.C36H52N4O8Si.C35H50N4O8Si.C31H31N5O2.C23H34BN3O6.C9H7NO/c1-44(2,3)58-42(55)49-19-17-48(18-20-49)27-33-15-16-38-34(23-33)25-39(52(38)43(56)59-45(4,5)6)37-24-35(29-50(41(37)54)31-57-21-22-60(7,8)9)40(53)47-36-26-46-51(30-36)28-32-13-11-10-12-14-32;1-35(2,3)47-33(43)38-15-13-37(14-16-38)22-25-11-12-29-26(19-25)21-30(40(29)34(44)48-36(4,5)6)28-20-27(32(42)45-7)23-39(31(28)41)24-46-17-18-49(8,9)10;1-34(2,3)46-32(43)37-14-12-36(13-15-37)21-24-10-11-28-25(18-24)20-29(39(28)33(44)47-35(4,5)6)27-19-26(31(41)42)22-38(30(27)40)23-45-16-17-48(7,8)9;37-30-9-8-25(31(38)34-28-18-33-36(21-28)20-22-4-2-1-3-5-22)17-29(30)27-15-24-7-6-23(14-26(24)16-27)19-35-12-10-32-11-13-35;1-22(2,3)32-20(28)26-11-9-25(10-12-26)15-16-7-8-18-17(13-16)14-19(24(30)31)27(18)21(29)33-23(4,5)6;11-6-7-1-2-9-8(5-7)3-4-10-9/h10-16,23-26,29-30H,17-22,27-28,31H2,1-9H3,(H,47,53);11-12,19-21,23H,13-18,22,24H2,1-10H3;10-11,18-20,22H,12-17,21,23H2,1-9H3,(H,41,42);1-8,14,16-18,21,32H,9-13,15,19-20H2,(H,34,38);7-8,13-14,30-31H,9-12,15H2,1-6H3;1-6,10H |
| InChIKey | MVIQKTWPBSSFNB-UHFFFAOYSA-N |
| XLogP | 28.71 |
| TPSA | 612.83 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 48 |
| Rotatable Bonds | 41 |
| Heavy Atoms | 239 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3328.04 |
| LogP ≤ 5 | 28.71 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 48 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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