LQY
Summary
| Name: | N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide |
| Formula: | C31 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 528.642 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-amino-2-oxoethyl)-5'-[(4aR,8aS)-3-cycloheptyl-4-oxo-3,4,4a,5,8,8a-hexahydrophthalazin-1-yl]-2'-methoxy[1,1'-biphenyl]-4-carboxamide |
| OpenEye OEToolkits | 1.7.6 | 4-[5-[(4aR,8aS)-3-cycloheptyl-4-oxidanylidene-4a,5,8,8a-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-N-(2-azanyl-2-oxidanylidene-ethyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | COc1ccc(cc1c2ccc(cc2)C(NCC(N)=O)=O)C4=NN(C3CCCCCC3)C(=O)C5CC=CCC45 |
| InChI | InChI | 1.03 | InChI=1S/C31H36N4O4/c1-39-27-17-16-22(18-26(27)20-12-14-21(15-13-20)30(37)33-19-28(32)36)29-24-10-6-7-11-25(24)31(38)35(34-29)23-8-4-2-3-5-9-23/h6-7,12-18,23-25H,2-5,8-11,19H2,1H3,(H2,32,36)(H,33,37)/t24-,25+/m0/s1 |
| InChIKey | InChI | 1.03 | VZKJWTFPORBEEH-LOSJGSFVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[C@@H]5CC=CC[C@H]35 |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C4CCCCCC4)C(=O)[CH]5CC=CC[CH]35 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)[C@H]4[C@@H]3CC=CC4)C5CCCCCC5 |
| SMILES | OpenEye OEToolkits | 1.7.6 | COc1ccc(cc1c2ccc(cc2)C(=O)NCC(=O)N)C3=NN(C(=O)C4C3CC=CC4)C5CCCCCC5 |
