4T1
Summary
| Name: | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
| Formula: | C28 H27 N5 O2 |
| Formal charge: | 0 |
| Formula weight: | 465.546 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(c3ccc(CCCC(Nc2cccc(CNC1=O)c2)=O)cc3)Nc5ccc4c(nccc4c5)N |
| InChI | InChI | 1.03 | InChI=1S/C28H27N5O2/c29-27-24-12-11-23(16-21(24)13-14-30-27)33-26-20-9-7-18(8-10-20)3-2-6-25(34)32-22-5-1-4-19(15-22)17-31-28(26)35/h1,4-5,7-16,26,33H,2-3,6,17H2,(H2,29,30)(H,31,35)(H,32,34)/t26-/m1/s1 |
| InChIKey | InChI | 1.03 | LXFPTSIBSQOGTO-AREMUKBSSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12 |
| SMILES | CACTVS | 3.385 | Nc1nccc2cc(N[CH]3C(=O)NCc4cccc(NC(=O)CCCc5ccc3cc5)c4)ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)[C@H](C(=O)NC2)Nc4ccc5c(c4)ccnc5N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc2cc(c1)NC(=O)CCCc3ccc(cc3)C(C(=O)NC2)Nc4ccc5c(c4)ccnc5N |
