FJN
Summary
| Name: | [1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium |
| Formula: | C38 H45 N10 O2 |
| Formal charge: | 1 |
| Formula weight: | 673.83 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [1-[2-(1,2,3,4,4~{a},9~{a}-hexahydroacridin-9-ylamino)ethyl]-1,2,3-triazol-4-yl]methyl-[[2-[[(10~{b}~{S})-6-oxidanylidene-2,3,4,10~{b}-tetrahydro-1~{H}-pyrido[2,1-a]isoindol-10-yl]carbamoylamino]pyridin-4-yl]methyl]-methyl-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C38H44N10O2/c1-46(23-26-24-47(45-44-26)20-18-40-36-27-9-2-4-12-30(27)41-31-13-5-3-10-28(31)36)22-25-16-17-39-34(21-25)43-38(50)42-32-14-8-11-29-35(32)33-15-6-7-19-48(33)37(29)49/h2,4,8-9,11-12,14,16-17,21,24,28,31,33,40H,3,5-7,10,13,15,18-20,22-23H2,1H3,(H2,39,42,43,50)/p+1/t28?,31?,33-/m0/s1 |
| InChIKey | InChI | 1.03 | FYSUEOXLAVKQLL-YVNFUZJASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[C@H]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[C@@H]8CCCC[C@H]68)nn5 |
| SMILES | CACTVS | 3.385 | C[NH+](Cc1ccnc(NC(=O)Nc2cccc3C(=O)N4CCCC[CH]4c23)c1)Cc5cn(CCNC6=C7C=CC=CC7=N[CH]8CCCC[CH]68)nn5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2[C@@H]4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8 |
| SMILES | OpenEye OEToolkits | 2.0.6 | C[NH+](Cc1ccnc(c1)NC(=O)Nc2cccc3c2C4CCCCN4C3=O)Cc5cn(nn5)CCNC6=C7C=CC=CC7=NC8C6CCCC8 |
