N4C
Summary
| Name: | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide |
| Formula: | C26 H29 N7 O3 |
| Formal charge: | 0 |
| Formula weight: | 487.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(trans-4-aminocyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | N-(4-azanylcyclohexyl)-2,6-bis(4-carbamimidoylphenoxy)pyridine-4-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c3cc(Oc1ccc(C(=[N@H])N)cc1)nc(Oc2ccc(C(=[N@H])N)cc2)c3)NC4CCC(N)CC4 |
| InChI | InChI | 1.03 | InChI=1S/C26H29N7O3/c27-18-5-7-19(8-6-18)32-26(34)17-13-22(35-20-9-1-15(2-10-20)24(28)29)33-23(14-17)36-21-11-3-16(4-12-21)25(30)31/h1-4,9-14,18-19H,5-8,27H2,(H3,28,29)(H3,30,31)(H,32,34)/t18-,19- |
| InChIKey | InChI | 1.03 | OAZHYXQXEBQDCU-WGSAOQKQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H]1CC[C@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2 |
| SMILES | CACTVS | 3.385 | N[CH]1CC[CH](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)nc(Oc4ccc(cc4)C(N)=N)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\N)/c1ccc(cc1)Oc2nc(cc(c2)C(=O)NC3CCC(CC3)N)Oc4ccc(cc4)/C(=N\[H])/N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C(=N)N)Oc2cc(cc(n2)Oc3ccc(cc3)C(=N)N)C(=O)NC4CCC(CC4)N |
