6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C123H113ClFN23O8S2 — CID 158237016

About 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 158237016) has the molecular formula C123H113ClFN23O8S2 and a molecular weight of 2159.99 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• PubChem CID: 158237016
• Molecular Formula: C123H113ClFN23O8S2
• Molecular Weight: 2159.99 g/mol
• Exact Mass: 2157.83
• IUPAC Name: 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• SMILES: CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(Cl)c3)cc3ccncc23)CC1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cn1nccc1C(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cncnc4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C28H25N5O.C26H22N6O.C24H19N5O2.C23H23FN4O2S.C22H24ClN3O2S/c1-19-5-6-23(17-31-19)28(34)33-11-8-25(9-12-33)32-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29;27-13-18-2-1-3-19(10-18)21-11-20-4-7-28-16-24(20)25(12-21)31-23-5-8-32(9-6-23)26(33)22-14-29-17-30-15-22;1-28-22(6-8-27-28)24(30)29-14-20(15-29)31-23-11-19(10-18-5-7-26-13-21(18)23)17-4-2-3-16(9-17)12-25;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-2-29(27,28)26-10-7-20(8-11-26)25-22-14-18(16-4-3-5-19(23)13-16)12-17-6-9-24-15-21(17)22/h2-7,10,13-15,17-18,25,32H,8-9,11-12H2,1H3;1-4,7,10-12,14-17,23,31H,5-6,8-9H2;2-11,13,20H,14-15H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3;3-6,9,12-15,20,25H,2,7-8,10-11H2,1H3
• InChIKey: GFBVNILCJYEAPE-UHFFFAOYSA-N
• XLogP: 21.80
• TPSA: 409.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2159.99
LogP ≤ 5	21.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The IUPAC name of 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 158237016) is 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cccc(Cl)c3)cc3ccncc23)CC1.Cc1ccc(C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)cn1.Cn1nccc1C(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4cncnc4)CC3)c3cnccc3c2)c1.

What is the InChIKey of 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The InChIKey is GFBVNILCJYEAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O.C26H22N6O.C24H19N5O2.C23H23FN4O2S.C22H24ClN3O2S/c1-19-5-6-23(17-31-19)28(34)33-11-8-25(9-12-33)32-27-15-24(14-22-7-10-30-18-26(22)27)21-4-2-3-20(13-21)16-29;27-13-18-2-1-3-19(10-18)21-11-20-4-7-28-16-24(20)25(12-21)31-23-5-8-32(9-6-23)26(33)22-14-29-17-30-15-22;1-28-22(6-8-27-28)24(30)29-14-20(15-29)31-23-11-19(10-18-5-7-26-13-21(18)23)17-4-2-3-16(9-17)12-25;1-2-31(29,30)28-9-6-20(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-2-29(27,28)26-10-7-20(8-11-26)25-22-14-18(16-4-3-5-19(23)13-16)12-17-6-9-24-15-21(17)22/h2-7,10,13-15,17-18,25,32H,8-9,11-12H2,1H3;1-4,7,10-12,14-17,23,31H,5-6,8-9H2;2-11,13,20H,14-15H2,1H3;3-5,8,11-13,15,20,27H,2,6-7,9-10H2,1H3;3-6,9,12-15,20,25H,2,7-8,10-11H2,1H3.

What are the key properties of 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2159.99 g/mol, XLogP of 21.80, 22 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 158237016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).