19V
Summary
| Name: | 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide |
| Formula: | C33 H45 N7 O2 |
| Formal charge: | 0 |
| Formula weight: | 571.756 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-N-[(1R,2S,3S,5S,7s)-5-carbamoyltricyclo[3.3.1.1~3,7~]dec-2-yl]-3,4-dihydroquinoxaline-1(2H)-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-[(1R,3S)-5-aminocarbonyl-2-adamantyl]-4-[5-(4-tert-butylpiperazin-1-yl)pyridin-2-yl]-2,3-dihydroquinoxaline-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N)C71CC6CC(C1)C(NC(=O)N5c2ccccc2N(c4ncc(N3CCN(C(C)(C)C)CC3)cc4)CC5)C(C6)C7 |
| InChI | InChI | 1.03 | InChI=1S/C33H45N7O2/c1-32(2,3)38-12-10-37(11-13-38)25-8-9-28(35-21-25)39-14-15-40(27-7-5-4-6-26(27)39)31(42)36-29-23-16-22-17-24(29)20-33(18-22,19-23)30(34)41/h4-9,21-24,29H,10-20H2,1-3H3,(H2,34,41)(H,36,42)/t22-,23-,24+,29-,33- |
| InChIKey | InChI | 1.03 | RZUKTDWPBQOSBE-PKZLOJIYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[C@H]5CC6C[C@@H]4CC(C6)(C5)C(N)=O)c7ccccc37 |
| SMILES | CACTVS | 3.370 | CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(C(=O)NC4[CH]5CC6C[CH]4CC(C6)(C5)C(N)=O)c7ccccc37 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5[C@@H]6CC7C[C@H]5CC(C6)(C7)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)N1CCN(CC1)c2ccc(nc2)N3CCN(c4c3cccc4)C(=O)NC5C6CC7CC5CC(C7)(C6)C(=O)N |
