99B
Summary
| Name: | 5-[(2R)-butan-2-ylamino]-N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methylbenzene-1,4-dicarboxamide |
| Formula: | C29 H37 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 503.636 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(3-endo)-8-[5-(cyclopropylcarbonyl)pyridin-2-yl]-8-azabicyclo[3.2.1]oct-3-yl}-2-methyl-5-{[(1R)-1-methylpropyl]amino}benzene-1,4-dicarboxamide |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2R)-butan-2-yl]amino]-N4-[(1R,5S)-8-(5-cyclopropylcarbonylpyridin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-5-methyl-benzene-1,4-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H37N5O3/c1-4-17(3)32-25-14-23(16(2)11-24(25)28(30)36)29(37)33-20-12-21-8-9-22(13-20)34(21)26-10-7-19(15-31-26)27(35)18-5-6-18/h7,10-11,14-15,17-18,20-22,32H,4-6,8-9,12-13H2,1-3H3,(H2,30,36)(H,33,37)/t17-,20-,21+,22-/m1/s1 |
| InChIKey | InChI | 1.03 | LHGWWAFKVCIILM-HLRQEUIKSA-N |
| SMILES | ACDLabs | 12.01 | O=C(N)c1c(NC(C)CC)cc(c(c1)C)C(=O)NC5CC4N(c3ncc(C(=O)C2CC2)cc3)C(CC4)C5 |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@@H](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5 |
| SMILES | CACTVS | 3.370 | CC[CH](C)Nc1cc(c(C)cc1C(N)=O)C(=O)NC2C[CH]3CC[CH](C2)N3c4ccc(cn4)C(=O)C5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H](C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2C[C@H]3CC[C@@H](C2)N3c4ccc(cn4)C(=O)C5CC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(C)Nc1cc(c(cc1C(=O)N)C)C(=O)NC2CC3CCC(C2)N3c4ccc(cn4)C(=O)C5CC5 |
