1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one

C162H178N32O8S8 — CID 159076560

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one

1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one (PubChem CID 159076560) has the molecular formula C162H178N32O8S8 and a molecular weight of 2957.96 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one.

Molecular Properties

• Compound Name: 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one
• PubChem CID: 159076560
• Molecular Formula: C162H178N32O8S8
• Molecular Weight: 2957.96 g/mol
• Exact Mass: 2955.23
• IUPAC Name: 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one
• SMILES: Cc1nnc(-c2ccc3cnc(CC(=O)C(C)N4CCCC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CC5CC5C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCCCC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC[C@@H]4C)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC[C@H]4C)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CC[C@@H](C)C4)cc3c2)s1
• InChI: InChI=1S/2C21H24N4OS.C20H20N4OS.5C20H22N4OS/c2*1-14-5-7-25(8-6-14)13-20(26)11-19-10-18-9-16(3-4-17(18)12-22-19)21-24-23-15(2)27-21;1-12-22-23-20(26-12)13-2-3-14-8-21-18(6-15(14)4-13)7-19(25)11-24-9-16-5-17(16)10-24;1-13-5-6-24(11-13)12-19(25)9-18-8-17-7-15(3-4-16(17)10-21-18)20-23-22-14(2)26-20;2*1-13-4-3-7-24(13)12-19(25)10-18-9-17-8-15(5-6-16(17)11-21-18)20-23-22-14(2)26-20;1-13(24-7-3-4-8-24)19(25)11-18-10-17-9-15(5-6-16(17)12-21-18)20-23-22-14(2)26-20;1-14-22-23-20(26-14)15-5-6-16-12-21-18(10-17(16)9-15)11-19(25)13-24-7-3-2-4-8-24/h2*3-4,9-10,12,14H,5-8,11,13H2,1-2H3;2-4,6,8,16-17H,5,7,9-11H2,1H3;3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3;2*5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3;5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3;5-6,9-10,12H,2-4,7-8,11,13H2,1H3/t;;;3*13-;;/m...110../s1
• InChIKey: KAIAOUNQFAGAOD-JKFZMECDSA-N
• XLogP: 29.08
• TPSA: 471.84 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 40
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2957.96
LogP ≤ 5	29.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one?

The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one (CID 159076560) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one.

What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one?

The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one is Cc1nnc(-c2ccc3cnc(CC(=O)C(C)N4CCCC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CC5CC5C4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC(C)CC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCCCC4)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC[C@@H]4C)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCC[C@H]4C)cc3c2)s1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CC[C@@H](C)C4)cc3c2)s1.

What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one?

The InChIKey is KAIAOUNQFAGAOD-JKFZMECDSA-N. The full InChI is InChI=1S/2C21H24N4OS.C20H20N4OS.5C20H22N4OS/c2*1-14-5-7-25(8-6-14)13-20(26)11-19-10-18-9-16(3-4-17(18)12-22-19)21-24-23-15(2)27-21;1-12-22-23-20(26-12)13-2-3-14-8-21-18(6-15(14)4-13)7-19(25)11-24-9-16-5-17(16)10-24;1-13-5-6-24(11-13)12-19(25)9-18-8-17-7-15(3-4-16(17)10-21-18)20-23-22-14(2)26-20;2*1-13-4-3-7-24(13)12-19(25)10-18-9-17-8-15(5-6-16(17)11-21-18)20-23-22-14(2)26-20;1-13(24-7-3-4-8-24)19(25)11-18-10-17-9-15(5-6-16(17)12-21-18)20-23-22-14(2)26-20;1-14-22-23-20(26-14)15-5-6-16-12-21-18(10-17(16)9-15)11-19(25)13-24-7-3-2-4-8-24/h2*3-4,9-10,12,14H,5-8,11,13H2,1-2H3;2-4,6,8,16-17H,5,7,9-11H2,1H3;3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3;2*5-6,8-9,11,13H,3-4,7,10,12H2,1-2H3;5-6,9-10,12-13H,3-4,7-8,11H2,1-2H3;5-6,9-10,12H,2-4,7-8,11,13H2,1H3/t;;;3*13-;;/m...110../s1.

What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one?

1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one has a molecular weight of 2957.96 g/mol, XLogP of 29.08, 40 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;bis(1-(4-methylpiperidin-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one);1-[(2R)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(2S)-2-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[(3R)-3-methylpyrrolidin-1-yl]-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;1-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-3-pyrrolidin-1-ylbutan-2-one is sourced from PubChem (CID 159076560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).