D14
Summary
| Name: | 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide |
| Formula: | C26 H29 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 541.065 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide |
| OpenEye OEToolkits | 1.6.1 | (5R)-N-[(1R,2S,5S)-2-[(7-chloroisoquinolin-3-yl)carbonylamino]-5-(dimethylcarbamoyl)cyclohexyl]-5-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | Clc2ccc1cc(ncc1c2)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(=O)c3nc4c(s3)CN(C4)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CN1Cc2sc(nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C |
| SMILES | CACTVS | 3.352 | CN1Cc2sc(nc2C1)C(=O)N[CH]3C[CH](CC[CH]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN1Cc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1 |
| InChI | InChI | 1.03 | InChI=1S/C26H29ClN6O3S/c1-32(2)26(36)15-5-7-18(29-23(34)20-9-14-4-6-17(27)8-16(14)11-28-20)19(10-15)30-24(35)25-31-21-12-33(3)13-22(21)37-25/h4,6,8-9,11,15,18-19H,5,7,10,12-13H2,1-3H3,(H,29,34)(H,30,35)/t15-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | GZCKMZURFJCTJE-ZYSHUDEJSA-N |
