5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole
C110H120N16O18 — CID 160638921
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole
SMILESCCOc1ccc(-c2nc(-c3cc4ccccc4cn3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CN4C[C@H](O)C[C@H]4C(=O)N(C)C)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN5CCCC5)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CO)c3)no2)cc1OCC
InChIInChI=1S/C27H34N4O5.C25H28N4O3.C21H19N3O3.C19H20N2O3.C18H19N3O4/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5;1-3-30-21-11-10-17(14-22(21)31-4-2)25-27-24(28-32-25)19-8-7-9-20-23(19)18(15-26-20)16-29-12-5-6-13-29;1-3-25-18-10-9-15(12-19(18)26-4-2)21-23-20(24-27-21)17-11-14-7-5-6-8-16(14)13-22-17;1-4-22-16-11-10-15(12-17(16)23-5-2)19-20-18(21-24-19)14-8-6-13(3)7-9-14;1-3-23-15-6-5-13(10-16(15)24-4-2)18-20-17(21-25-18)12-7-8-19-14(9-12)11-22/h8-13,20,22,32H,6-7,14-16H2,1-5H3;7-11,14-15,26H,3-6,12-13,16H2,1-2H3;5-13H,3-4H2,1-2H3;6-12H,4-5H2,1-3H3;5-10,22H,3-4,11H2,1-2H3/t20-,22+;;;;/m1..../s1
InChIKeyRIXGPZSMRDIFHW-CVXIUOEQSA-N
MW1954.26 g/mol
LogP21.16
Rot. Bonds36
About 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole
5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole (PubChem CID 160638921) has the molecular formula C110H120N16O18 and a molecular weight of 1954.26 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole.
Molecular Properties
| Compound Name | 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole |
|---|---|
| PubChem CID | 160638921 |
| Molecular Formula | C110H120N16O18 |
| Molecular Weight | 1954.26 g/mol |
| Exact Mass | 1952.90 |
| IUPAC Name | 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole |
| SMILES | CCOc1ccc(-c2nc(-c3cc4ccccc4cn3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CN4C[C@H](O)C[C@H]4C(=O)N(C)C)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN5CCCC5)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CO)c3)no2)cc1OCC |
| InChI | InChI=1S/C27H34N4O5.C25H28N4O3.C21H19N3O3.C19H20N2O3.C18H19N3O4/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5;1-3-30-21-11-10-17(14-22(21)31-4-2)25-27-24(28-32-25)19-8-7-9-20-23(19)18(15-26-20)16-29-12-5-6-13-29;1-3-25-18-10-9-15(12-19(18)26-4-2)21-23-20(24-27-21)17-11-14-7-5-6-8-16(14)13-22-17;1-4-22-16-11-10-15(12-17(16)23-5-2)19-20-18(21-24-19)14-8-6-13(3)7-9-14;1-3-23-15-6-5-13(10-16(15)24-4-2)18-20-17(21-25-18)12-7-8-19-14(9-12)11-22/h8-13,20,22,32H,6-7,14-16H2,1-5H3;7-11,14-15,26H,3-6,12-13,16H2,1-2H3;5-13H,3-4H2,1-2H3;6-12H,4-5H2,1-3H3;5-10,22H,3-4,11H2,1-2H3/t20-,22+;;;;/m1..../s1 |
| InChIKey | RIXGPZSMRDIFHW-CVXIUOEQSA-N |
| XLogP | 21.16 |
| TPSA | 395.72 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 36 |
| Heavy Atoms | 144 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1954.26 |
| LogP ≤ 5 | 21.16 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole (CID 160638921) is 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole is CCOc1ccc(-c2nc(-c3cc4ccccc4cn3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(C)cc3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc(CN4C[C@H](O)C[C@H]4C(=O)N(C)C)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4[nH]cc(CN5CCCC5)c34)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccnc(CO)c3)no2)cc1OCC.
What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole?
The InChIKey is RIXGPZSMRDIFHW-CVXIUOEQSA-N. The full InChI is InChI=1S/C27H34N4O5.C25H28N4O3.C21H19N3O3.C19H20N2O3.C18H19N3O4/c1-6-34-23-11-9-19(13-24(23)35-7-2)26-28-25(29-36-26)21-10-8-18(12-17(21)3)15-31-16-20(32)14-22(31)27(33)30(4)5;1-3-30-21-11-10-17(14-22(21)31-4-2)25-27-24(28-32-25)19-8-7-9-20-23(19)18(15-26-20)16-29-12-5-6-13-29;1-3-25-18-10-9-15(12-19(18)26-4-2)21-23-20(24-27-21)17-11-14-7-5-6-8-16(14)13-22-17;1-4-22-16-11-10-15(12-17(16)23-5-2)19-20-18(21-24-19)14-8-6-13(3)7-9-14;1-3-23-15-6-5-13(10-16(15)24-4-2)18-20-17(21-25-18)12-7-8-19-14(9-12)11-22/h8-13,20,22,32H,6-7,14-16H2,1-5H3;7-11,14-15,26H,3-6,12-13,16H2,1-2H3;5-13H,3-4H2,1-2H3;6-12H,4-5H2,1-3H3;5-10,22H,3-4,11H2,1-2H3/t20-,22+;;;;/m1..../s1.
What are the key properties of 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole?
5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole has a molecular weight of 1954.26 g/mol, XLogP of 21.16, 36 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-diethoxyphenyl)-3-isoquinolin-3-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole;(2S,4R)-1-[[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]methyl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide;[4-[5-(3,4-diethoxyphenyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]methanol;5-(3,4-diethoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)-1H-indol-4-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 160638921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160638921 — identifiers, structure, computed properties (public domain)
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