IH3
Summary
| Name: | 2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE |
| Formula: | C31 H35 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 553.655 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide |
| OpenEye OEToolkits | 1.5.0 | (5S)-N-[4-(2-amino-3H-imidazol-4-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6 |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[C@@H]5CC[C@H](CC5)c6[nH]c(N)nc6 |
| SMILES | CACTVS | 3.341 | CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)N[CH]5CC[CH](CC5)c6[nH]c(N)nc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1=C[C@H](N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1=CC(N2C(=O)N(C(=O)N2C1)CC(c3ccccc3)c4ccccc4)C(=O)NC5CCC(CC5)c6cnc([nH]6)N |
| InChI | InChI | 1.03 | InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | OVMGNVGMEOUGCS-DPZBCOQUSA-N |
