3A7
Summary
| Name: | (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
| Formula: | C23 H29 Br N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 473.406 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-({[(3S,4aR,8aS)-2-(4-bromobenzoyl)decahydroisoquinolin-3-yl]methyl}amino)-3-(1H-imidazol-5-yl)propanal |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-[[(3S,4aR,8aS)-2-(4-bromophenyl)carbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-3-yl]methylamino]-3-(1H-imidazol-5-yl)propanal |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Brc1ccc(cc1)C(=O)N3C(CC2C(CCCC2)C3)CNC(C=O)Cc4cncn4 |
| InChI | InChI | 1.03 | InChI=1S/C23H29BrN4O2/c24-19-7-5-16(6-8-19)23(30)28-13-18-4-2-1-3-17(18)9-22(28)12-26-21(14-29)10-20-11-25-15-27-20/h5-8,11,14-15,17-18,21-22,26H,1-4,9-10,12-13H2,(H,25,27)/t17-,18-,21+,22+/m1/s1 |
| InChIKey | InChI | 1.03 | SKLHMRHVVDDIOX-UBBRYJJRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Brc1ccc(cc1)C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4[nH]cnc4)C=O |
| SMILES | CACTVS | 3.385 | Brc1ccc(cc1)C(=O)N2C[CH]3CCCC[CH]3C[CH]2CN[CH](Cc4[nH]cnc4)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)N2C[C@H]3CCCC[C@@H]3C[C@H]2CN[C@@H](Cc4cnc[nH]4)C=O)Br |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1C(=O)N2CC3CCCCC3CC2CNC(Cc4cnc[nH]4)C=O)Br |
