A1A3D

1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide

Created: 2024-08-23
Last modified:  2024-11-27

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Chemical Details

Formal Charge0
Atom Count79
Chiral Atom Count0
Bond Count83
Aromatic Bond Count16
2D diagram of A1A3D
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Chemical Component Summary

Name1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
Systematic Name (OpenEye OEToolkits)3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
FormulaC30 H39 N5 O5
Molecular Weight549.661
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52CN1CCC(CNC(=O)c2ccc3nc(c4cc(OC)c(OC)c(OC)c4)n(C4CC(C4)C(=O)NC)c3c2)CC1
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5
SMILESOpenEye OEToolkits2.0.7CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCC5CCN(CC5)C
Canonical SMILESCACTVS3.385 CNC(=O)[C@H]1C[C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5
Canonical SMILESOpenEye OEToolkits2.0.7 CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCC5CCN(CC5)C
InChIInChI1.06 InChI=1S/C30H39N5O5/c1-31-29(36)21-12-22(13-21)35-24-14-19(30(37)32-17-18-8-10-34(2)11-9-18)6-7-23(24)33-28(35)20-15-25(38-3)27(40-5)26(16-20)39-4/h6-7,14-16,18,21-22H,8-13,17H2,1-5H3,(H,31,36)(H,32,37)/t21-,22-
InChIKeyInChI1.06 UIZVBBVWCDAVED-HZCBDIJESA-N