7KR
Summary
| Name: | (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione |
| Formula: | C31 H31 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 569.674 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione |
| OpenEye OEToolkits | 2.0.6 | (11~{R})-11-[(1-azanylisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.1^{6,10}]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O |
| InChI | InChI | 1.03 | InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1 |
| InChIKey | InChI | 1.03 | LGIRRDHRFMYVGC-GDLZYMKVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6 |
| SMILES | CACTVS | 3.385 | CN1Cc2cc(NC(=O)CCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N |
