5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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

C71H74N8O11 — CID 159638198

About 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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

5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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 (PubChem CID 159638198) has the molecular formula C71H74N8O11 and a molecular weight of 1215.42 g/mol. Its IUPAC name is 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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.

Molecular Properties

• Compound Name: 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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
• PubChem CID: 159638198
• Molecular Formula: C71H74N8O11
• Molecular Weight: 1215.42 g/mol
• Exact Mass: 1214.55
• IUPAC Name: 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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
• SMILES: CCOc1ccc(-c2nc(-c3ccc(CN4C[C@H](O)C[C@H]4C(=O)N(C)C)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4ccccc34)no2)cc1OCC
• InChI: InChI=1S/C27H34N4O5.2C22H20N2O3/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;1-3-25-19-13-12-16(14-20(19)26-4-2)22-23-21(24-27-22)18-11-7-9-15-8-5-6-10-17(15)18;1-3-25-19-12-11-18(14-20(19)26-4-2)22-23-21(24-27-22)17-10-9-15-7-5-6-8-16(15)13-17/h8-13,20,22,32H,6-7,14-16H2,1-5H3;2*5-14H,3-4H2,1-2H3/t20-,22+;;/m1../s1
• InChIKey: MPZVYDAAKHJQSG-JAKCROMZSA-N
• XLogP: 14.24
• TPSA: 215.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.42
LogP ≤ 5	14.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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?

The IUPAC name of 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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 (CID 159638198) is 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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.

What is the SMILES notation for 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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?

The canonical SMILES for 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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 is CCOc1ccc(-c2nc(-c3ccc(CN4C[C@H](O)C[C@H]4C(=O)N(C)C)cc3C)no2)cc1OCC.CCOc1ccc(-c2nc(-c3ccc4ccccc4c3)no2)cc1OCC.CCOc1ccc(-c2nc(-c3cccc4ccccc34)no2)cc1OCC.

What is the InChIKey of 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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?

The InChIKey is MPZVYDAAKHJQSG-JAKCROMZSA-N. The full InChI is InChI=1S/C27H34N4O5.2C22H20N2O3/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;1-3-25-19-13-12-16(14-20(19)26-4-2)22-23-21(24-27-22)18-11-7-9-15-8-5-6-10-17(15)18;1-3-25-19-12-11-18(14-20(19)26-4-2)22-23-21(24-27-22)17-10-9-15-7-5-6-8-16(15)13-17/h8-13,20,22,32H,6-7,14-16H2,1-5H3;2*5-14H,3-4H2,1-2H3/t20-,22+;;/m1../s1.

What are the key properties of 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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?

5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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 has a molecular weight of 1215.42 g/mol, XLogP of 14.24, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-diethoxyphenyl)-3-naphthalen-1-yl-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-naphthalen-2-yl-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 is sourced from PubChem (CID 159638198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).