70A
Summary
| Name: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
| Formula: | C34 H35 N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 617.7 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
| OpenEye OEToolkits | 2.0.5 | (2~{R},15~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1~{H}-1,2,3,4-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaene-3,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1 |
| InChIKey | InChI | 1.03 | YSEANFNTDGIIGS-AFJIDDCJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7 |
| SMILES | CACTVS | 3.385 | C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C |
