99A
Summary
| Name: | N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide |
| Formula: | C30 H33 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 511.615 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(3-endo)-8-[5-(benzylcarbamoyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2,5-dimethylbenzene-1,4-dicarboxamide |
| OpenEye OEToolkits | 1.9.2 | 2,5-dimethyl-N1-[(1R,5S)-8-[5-[(phenylmethyl)carbamoyl]pyridin-2-yl]-8-azabicyclo[3.2.1]octan-3-yl]benzene-1,4-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)c1c(cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)NCc2ccccc2)cc3)C(CC4)C5)C |
| InChI | InChI | 1.03 | InChI=1S/C30H33N5O3/c1-18-13-26(19(2)12-25(18)28(31)36)30(38)34-22-14-23-9-10-24(15-22)35(23)27-11-8-21(17-32-27)29(37)33-16-20-6-4-3-5-7-20/h3-8,11-13,17,22-24H,9-10,14-16H2,1-2H3,(H2,31,36)(H,33,37)(H,34,38)/t22-,23+,24- |
| InChIKey | InChI | 1.03 | CHQGBLRVADDSPY-BKFWDETESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5 |
| SMILES | CACTVS | 3.385 | Cc1cc(c(C)cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(c(cc1C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)C)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(c(cc1C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)NCc5ccccc5)C)C(=O)N |
