tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

C73H83N15O5 — CID 87395166

About tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile

tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (PubChem CID 87395166) has the molecular formula C73H83N15O5 and a molecular weight of 1250.57 g/mol. Its IUPAC name is tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
• PubChem CID: 87395166
• Molecular Formula: C73H83N15O5
• Molecular Weight: 1250.57 g/mol
• Exact Mass: 1249.67
• IUPAC Name: tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile
• SMILES: CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N.Cc1cc(-c2nc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)no2)cnc1N1CCCC1C.Cc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cnc1N1CCCC1C
• InChI: InChI=1S/C27H33N5O3.C24H25N5O.C22H25N5O/c1-17-13-21(15-28-24(17)32-11-6-7-18(32)2)25-29-23(30-35-25)20-9-8-19-10-12-31(16-22(19)14-20)26(33)34-27(3,4)5;1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18;1-14-10-19(13-24-21(14)27-9-3-4-15(27)2)22-25-20(26-28-22)17-6-5-16-7-8-23-12-18(16)11-17/h8-9,13-15,18H,6-7,10-12,16H2,1-5H3;5-8,12-13,16,26H,2-4,9-11,15H2,1H3;5-6,10-11,13,15,23H,3-4,7-9,12H2,1-2H3
• InChIKey: XUDKLVUMKUYMNA-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 229.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.57
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?

The IUPAC name of tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile (CID 87395166) is tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile.

What is the SMILES notation for tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?

The canonical SMILES for tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is CC1CCCCN1c1ccc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cc1C#N.Cc1cc(-c2nc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)no2)cnc1N1CCCC1C.Cc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)cnc1N1CCCC1C.

What is the InChIKey of tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?

The InChIKey is XUDKLVUMKUYMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3.C24H25N5O.C22H25N5O/c1-17-13-21(15-28-24(17)32-11-6-7-18(32)2)25-29-23(30-35-25)20-9-8-19-10-12-31(16-22(19)14-20)26(33)34-27(3,4)5;1-16-4-2-3-11-29(16)22-8-7-19(13-20(22)14-25)24-27-23(28-30-24)18-6-5-17-9-10-26-15-21(17)12-18;1-14-10-19(13-24-21(14)27-9-3-4-15(27)2)22-25-20(26-28-22)17-6-5-16-7-8-23-12-18(16)11-17/h8-9,13-15,18H,6-7,10-12,16H2,1-5H3;5-8,12-13,16,26H,2-4,9-11,15H2,1H3;5-6,10-11,13,15,23H,3-4,7-9,12H2,1-2H3.

What are the key properties of tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile?

tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile has a molecular weight of 1250.57 g/mol, XLogP of 13.43, 9 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;5-[5-methyl-6-(2-methylpyrrolidin-1-yl)-3-pyridinyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole;2-(2-methylpiperidin-1-yl)-5-[3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazol-5-yl]benzonitrile is sourced from PubChem (CID 87395166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).