A1A3D
Summary
| Name: | 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide |
| Formula: | C30 H39 N5 O5 |
| Formal charge: | 0 |
| Formula weight: | 549.661 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(1r,3r)-3-(methylcarbamoyl)cyclobutyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-1,3-benzimidazole-6-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 3-[3-(methylcarbamoyl)cyclobutyl]-~{N}-[(1-methylpiperidin-4-yl)methyl]-2-(3,4,5-trimethoxyphenyl)benzimidazole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN1CCC(CNC(=O)c2ccc3nc(c4cc(OC)c(OC)c(OC)c4)n(C4CC(C4)C(=O)NC)c3c2)CC1 |
| InChI | InChI | 1.06 | 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- |
| InChIKey | InChI | 1.06 | UIZVBBVWCDAVED-HZCBDIJESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@H]1C[C@@H](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1C[CH](C1)n2c3cc(ccc3nc2c4cc(OC)c(OC)c(OC)c4)C(=O)NCC5CCN(C)CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCC5CCN(CC5)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)C1CC(C1)n2c3cc(ccc3nc2c4cc(c(c(c4)OC)OC)OC)C(=O)NCC5CCN(CC5)C |
