A1A3C

N-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-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 Count75
Chiral Atom Count0
Bond Count78
Aromatic Bond Count16
2D diagram of A1A3C
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Chemical Component Summary

NameN-[3-(dimethylamino)propyl]-1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[3-(dimethylamino)propyl]-3-[3-(methylcarbamoyl)cyclobutyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide
FormulaC28 H37 N5 O5
Molecular Weight523.624
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs14.52CN(C)CCCNC(=O)c1ccc2nc(c3cc(OC)c(OC)c(OC)c3)n(c2c1)C1CC(C1)C(=O)NC
SMILESCACTVS3.385CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C
SMILESOpenEye OEToolkits2.0.7CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCCCN(C)C
Canonical SMILESCACTVS3.385 CNC(=O)[C@@H]1C[C@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCCCN(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCCCN(C)C
InChIInChI1.06 InChI=1S/C28H37N5O5/c1-29-27(34)19-12-20(13-19)33-22-14-17(28(35)30-10-7-11-32(2)3)8-9-21(22)31-26(33)18-15-23(36-4)25(38-6)24(16-18)37-5/h8-9,14-16,19-20H,7,10-13H2,1-6H3,(H,29,34)(H,30,35)/t19-,20-
InChIKeyInChI1.06 COJOXDOWRKQNIY-MXVIHJGJSA-N