A1BD9
Summary
| Name: | (1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide |
| Formula: | C21 H27 Cl N2 O |
| Formal charge: | 0 |
| Formula weight: | 358.905 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1s,3R,4R,6r,8S,9S)-N'-(2-chlorophenyl)-3,4,8,9-tetramethyltetracyclo[4.4.0.0~3,9~.0~4,8~]decane-1-carbohydrazide |
| OpenEye OEToolkits | 3.1.0.0 | (3~{R},4~{R},8~{S},9~{S})-~{N}'-(2-chlorophenyl)-3,4,8,9-tetramethyl-tetracyclo[4.4.0.0^{3,9}.0^{4,8}]decane-1-carbohydrazide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccccc1NNC(=O)C12CC3(C)C4(C)CC2CC4(C)C3(C)C1 |
| InChI | InChI | 1.06 | InChI=1S/C21H27ClN2O/c1-17-9-13-10-18(17,2)20(4)12-21(13,11-19(17,20)3)16(25)24-23-15-8-6-5-7-14(15)22/h5-8,13,23H,9-12H2,1-4H3,(H,24,25)/t13-,17+,18-,19+,20-,21- |
| InChIKey | InChI | 1.06 | QIIVRWPXXLVVLA-RWMHZFLXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@]12CC3C[C@]1(C)[C@]4(C)CC3(C[C@]24C)C(=O)NNc5ccccc5Cl |
| SMILES | CACTVS | 3.385 | C[C]12CC3C[C]1(C)[C]4(C)CC3(C[C]24C)C(=O)NNc5ccccc5Cl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@]12CC3C[C@@]1([C@]4([C@@]2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC12CC3CC1(C4(C2(CC3(C4)C(=O)NNc5ccccc5Cl)C)C)C |
