1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one

C146H165N29O8S7 — CID 157468396

About 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one

1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one (PubChem CID 157468396) has the molecular formula C146H165N29O8S7 and a molecular weight of 2689.66 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one
• PubChem CID: 157468396
• Molecular Formula: C146H165N29O8S7
• Molecular Weight: 2689.66 g/mol
• Exact Mass: 2687.21
• IUPAC Name: 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one
• SMILES: CN(C)c1nnc(-c2ccc3cnc(CC(=O)C45CCC(CC4)CC5)cc3c2)s1.CN(C)c1nnc(-c2ccc3cnc(CC(=O)C4CCCCC4)cc3c2)s1.CN1CCC(C(=O)Cc2cc3cc(-c4nnc(N(C)C)s4)ccc3cn2)CC1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCCCCC4)cc3c2)s1.[2H]C([2H])(C(=O)Cc1cc2cc(-c3nnc(C)s3)ccc2cn1)N1CCCCC1.[2H]C([2H])(C(=O)Cc1cc2cc(-c3nnc(C)s3)ccc2cn1)N1CCCCC1.[2H]C1([2H])OC([2H])(C)C([2H])([2H])N(CC(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)C1([2H])[2H]
• InChI: InChI=1S/C23H26N4OS.C21H25N5OS.2C21H24N4OS.C20H22N4O2S.2C20H22N4OS/c1-27(2)22-26-25-21(29-22)16-3-4-17-14-24-19(12-18(17)11-16)13-20(28)23-8-5-15(6-9-23)7-10-23;1-25(2)21-24-23-20(28-21)15-4-5-16-13-22-18(11-17(16)10-15)12-19(27)14-6-8-26(3)9-7-14;1-25(2)21-24-23-20(27-21)15-8-9-16-13-22-18(11-17(16)10-15)12-19(26)14-6-4-3-5-7-14;1-15-23-24-21(27-15)16-6-7-17-13-22-19(11-18(17)10-16)12-20(26)14-25-8-4-2-3-5-9-25;1-13-11-24(5-6-26-13)12-19(25)9-18-8-17-7-15(3-4-16(17)10-21-18)20-23-22-14(2)27-20;2*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/h3-4,11-12,14-15H,5-10,13H2,1-2H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;8-11,13-14H,3-7,12H2,1-2H3;6-7,10-11,13H,2-5,8-9,12,14H2,1H3;3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3;2*5-6,9-10,12H,2-4,7-8,11,13H2,1H3/i;;;;5D2,6D2,11D2,13D;2*13D2
• InChIKey: BUSVZKVQSQNFCO-ZQQMWPMZSA-N
• XLogP: 26.95
• TPSA: 425.33 Ų
• H-Bond Acceptors: 44
• Rotatable Bonds: 35
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2689.66
LogP ≤ 5	26.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one?

The IUPAC name of 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one (CID 157468396) is 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one.

What is the SMILES notation for 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one?

The canonical SMILES for 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one is CN(C)c1nnc(-c2ccc3cnc(CC(=O)C45CCC(CC4)CC5)cc3c2)s1.CN(C)c1nnc(-c2ccc3cnc(CC(=O)C4CCCCC4)cc3c2)s1.CN1CCC(C(=O)Cc2cc3cc(-c4nnc(N(C)C)s4)ccc3cn2)CC1.Cc1nnc(-c2ccc3cnc(CC(=O)CN4CCCCCC4)cc3c2)s1.[2H]C([2H])(C(=O)Cc1cc2cc(-c3nnc(C)s3)ccc2cn1)N1CCCCC1.[2H]C([2H])(C(=O)Cc1cc2cc(-c3nnc(C)s3)ccc2cn1)N1CCCCC1.[2H]C1([2H])OC([2H])(C)C([2H])([2H])N(CC(=O)Cc2cc3cc(-c4nnc(C)s4)ccc3cn2)C1([2H])[2H].

What is the InChIKey of 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one?

The InChIKey is BUSVZKVQSQNFCO-ZQQMWPMZSA-N. The full InChI is InChI=1S/C23H26N4OS.C21H25N5OS.2C21H24N4OS.C20H22N4O2S.2C20H22N4OS/c1-27(2)22-26-25-21(29-22)16-3-4-17-14-24-19(12-18(17)11-16)13-20(28)23-8-5-15(6-9-23)7-10-23;1-25(2)21-24-23-20(28-21)15-4-5-16-13-22-18(11-17(16)10-15)12-19(27)14-6-8-26(3)9-7-14;1-25(2)21-24-23-20(27-21)15-8-9-16-13-22-18(11-17(16)10-15)12-19(26)14-6-4-3-5-7-14;1-15-23-24-21(27-15)16-6-7-17-13-22-19(11-18(17)10-16)12-20(26)14-25-8-4-2-3-5-9-25;1-13-11-24(5-6-26-13)12-19(25)9-18-8-17-7-15(3-4-16(17)10-21-18)20-23-22-14(2)27-20;2*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/h3-4,11-12,14-15H,5-10,13H2,1-2H3;4-5,10-11,13-14H,6-9,12H2,1-3H3;8-11,13-14H,3-7,12H2,1-2H3;6-7,10-11,13H,2-5,8-9,12,14H2,1H3;3-4,7-8,10,13H,5-6,9,11-12H2,1-2H3;2*5-6,9-10,12H,2-4,7-8,11,13H2,1H3/i;;;;5D2,6D2,11D2,13D;2*13D2.

What are the key properties of 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one?

1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one has a molecular weight of 2689.66 g/mol, XLogP of 26.95, 35 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azepan-1-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one;1-(1-bicyclo[2.2.2]octanyl)-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;1-cyclohexyl-2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]ethanone;bis(1,1-dideuterio-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-piperidin-1-ylpropan-2-one);2-[6-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]isoquinolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone;1-(2,2,3,3,5,5,6-heptadeuterio-6-methylmorpholin-4-yl)-3-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]propan-2-one is sourced from PubChem (CID 157468396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).