5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate

C86H94N14O16 — CID 157286528

About 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate

5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate (PubChem CID 157286528) has the molecular formula C86H94N14O16 and a molecular weight of 1579.78 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate
• PubChem CID: 157286528
• Molecular Formula: C86H94N14O16
• Molecular Weight: 1579.78 g/mol
• Exact Mass: 1578.70
• IUPAC Name: 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate
• SMILES: CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN(C)CCO)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cncc(C(=O)OC)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3nccc4ccccc34)no2)cc1OCC
• InChI: InChI=1S/C24H28N4O4.C22H28N4O4.C21H19N3O3.C19H19N3O5/c1-4-30-20-10-9-16(13-21(20)31-5-2)24-26-23(27-32-24)18-7-6-8-19-22(18)17(14-25-19)15-28(3)11-12-29;1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27;1-3-25-17-10-9-15(13-18(17)26-4-2)21-23-20(24-27-21)19-16-8-6-5-7-14(16)11-12-22-19;1-4-25-15-7-6-12(9-16(15)26-5-2)18-21-17(22-27-18)13-8-14(11-20-10-13)19(23)24-3/h6-10,13-14,25,29H,4-5,11-12,15H2,1-3H3;7-12,24,27H,5-6,13-14H2,1-4H3;5-13H,3-4H2,1-2H3;6-11H,4-5H2,1-3H3
• InChIKey: BAHLAMLUWTVHON-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 366.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1579.78
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate?

The IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate (CID 157286528) is 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate is CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN(C)CCO)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CNC(C)(C)CO)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cncc(C(=O)OC)c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3nccc4ccccc34)no2)cc1OCC.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate?

The InChIKey is BAHLAMLUWTVHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4.C22H28N4O4.C21H19N3O3.C19H19N3O5/c1-4-30-20-10-9-16(13-21(20)31-5-2)24-26-23(27-32-24)18-7-6-8-19-22(18)17(14-25-19)15-28(3)11-12-29;1-5-28-18-8-7-16(12-19(18)29-6-2)21-25-20(26-30-21)15-9-10-23-17(11-15)13-24-22(3,4)14-27;1-3-25-17-10-9-15(13-18(17)26-4-2)21-23-20(24-27-21)19-16-8-6-5-7-14(16)11-12-22-19;1-4-25-15-7-6-12(9-16(15)26-5-2)18-21-17(22-27-18)13-8-14(11-20-10-13)19(23)24-3/h6-10,13-14,25,29H,4-5,11-12,15H2,1-3H3;7-12,24,27H,5-6,13-14H2,1-4H3;5-13H,3-4H2,1-2H3;6-11H,4-5H2,1-3H3.

What are the key properties of 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate?

5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate has a molecular weight of 1579.78 g/mol, XLogP of 15.69, 33 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-3-isoquinolin-1-yl-1,2,4-oxadiazole;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-1H-indol-3-yl]methyl-methylamino]ethanol;2-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methylamino]-2-methylpropan-1-ol;methyl 5-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157286528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).