XA4
Summary
| Name: | (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one |
| Formula: | C30 H38 N8 O2 |
| Formal charge: | 0 |
| Formula weight: | 542.675 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5aE,20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(5H)-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C |
| InChI | InChI | 1.03 | InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1 |
| InChIKey | InChI | 1.03 | AIQBYZOTCIQTGW-HXUWFJFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc2cc(n1)-c3cnn(c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6CCN(CC6)C)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc2cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2=O)CN6CCN(CC6)C)C)C |
