0Q5
Summary
Name: | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide |
Formula: | C36 H44 N4 O5 S Si |
Formal charge: | 0 |
Formula weight: | 672.909 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-1H-pyrazol-4-yl]-3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)-N-{[2-(trimethylsilyl)ethyl]sulfonyl}benzamide |
OpenEye OEToolkits | 1.7.6 | 4-[5-butyl-3-(hydroxymethyl)-1-phenyl-pyrazol-4-yl]-3-(3,4-dihydro-1H-isoquinolin-2-ylcarbonyl)-N-(2-trimethylsilylethylsulfonyl)benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(NC(=O)c5ccc(c1c(n(nc1CO)c2ccccc2)CCCC)c(C(=O)N4Cc3ccccc3CC4)c5)CC[Si](C)(C)C |
InChI | InChI | 1.03 | InChI=1S/C36H44N4O5SSi/c1-5-6-16-33-34(32(25-41)37-40(33)29-14-8-7-9-15-29)30-18-17-27(35(42)38-46(44,45)21-22-47(2,3)4)23-31(30)36(43)39-20-19-26-12-10-11-13-28(26)24-39/h7-15,17-18,23,41H,5-6,16,19-22,24-25H2,1-4H3,(H,38,42) |
InChIKey | InChI | 1.03 | KDMMHDWLRNJPDK-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5 |
SMILES | CACTVS | 3.370 | CCCCc1n(nc(CO)c1c2ccc(cc2C(=O)N3CCc4ccccc4C3)C(=O)N[S](=O)(=O)CC[Si](C)(C)C)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](C)(C)C |
SMILES | OpenEye OEToolkits | 1.7.6 | CCCCc1c(c(nn1c2ccccc2)CO)c3ccc(cc3C(=O)N4CCc5ccccc5C4)C(=O)NS(=O)(=O)CC[Si](C)(C)C |