K3N
Summary
| Name: | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide |
| Formula: | C29 H39 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 477.638 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[5-[(4~{a}~{R},8~{a}~{S})-3-cycloheptyl-4-oxidanylidene-4~{a},5,6,7,8,8~{a}-hexahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-butyl-prop-2-ynamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C29H39N3O3/c1-3-4-19-30-27(33)18-16-21-20-22(15-17-26(21)35-2)28-24-13-9-10-14-25(24)29(34)32(31-28)23-11-7-5-6-8-12-23/h15,17,20,23-25H,3-14,19H2,1-2H3,(H,30,33)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | QLHBWGPAEHWNOH-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[C@@H]4CCCC[C@H]24 |
| SMILES | CACTVS | 3.385 | CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C3CCCCCC3)C(=O)[CH]4CCCC[CH]24 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CCCC3)C4CCCCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCNC(=O)C#Cc1cc(ccc1OC)C2=NN(C(=O)C3C2CCCC3)C4CCCCCC4 |
