IH2
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-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE |
| Formula: | C30 H36 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 528.645 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-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 | (8S)-N-[(4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-6-methyl-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-8-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O)N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC1=C[C@H](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[C@H]5CC[C@@H](CC5)C(N)=N |
| SMILES | CACTVS | 3.341 | CC1=C[CH](N2N(C1)C(=O)N(CC(c3ccccc3)c4ccccc4)C2=O)C(=O)NC[CH]5CC[CH](CC5)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\C1CCC(CC1)CNC(=O)[C@@H]2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(C1CCC(CC1)CNC(=O)C2C=C(CN3N2C(=O)N(C3=O)CC(c4ccccc4)c5ccccc5)C)N |
| InChI | InChI | 1.03 | InChI=1S/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | HKVVMQTWGPLJEV-CVJWPJSTSA-N |
