(E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

C120H108F3N19O12S — CID 157437326

About (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

(E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 157437326) has the molecular formula C120H108F3N19O12S and a molecular weight of 2097.37 g/mol. Its IUPAC name is (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 157437326
• Molecular Formula: C120H108F3N19O12S
• Molecular Weight: 2097.37 g/mol
• Exact Mass: 2095.81
• IUPAC Name: (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
• SMILES: C=CC.Cn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#C/C=C/Cc1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)CO)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)CO)C3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(C(F)(F)F)nc4)C3)c3cnccc3c2)c1
• InChI: InChI=1S/C26H17F3N4O2.C26H23N5O2.C23H21N3O3.C21H24N4O2S.C21H17N3O3.C3H6/c27-26(28,29)24-5-4-19(12-32-24)25(34)33-14-21(15-33)35-23-10-20(9-18-6-7-31-13-22(18)23)17-3-1-2-16(8-17)11-30;1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27;24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)29-20-5-8-26(9-6-20)23(28)15-27;22-9-2-1-3-16-13-17-6-10-23-15-20(17)21(14-16)24-18-7-11-25(12-8-18)28(26,27)19-4-5-19;22-9-14-2-1-3-15(6-14)17-7-16-4-5-23-10-19(16)20(8-17)27-18-11-24(12-18)21(26)13-25;1-3-2/h1-10,12-13,21H,14-15H2;2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3;1-4,7,10-12,14,20,27H,5-6,8-9,15H2;1-2,6,10,13-15,18-19,24H,3-5,7-8,11-12H2;1-8,10,18,25H,11-13H2;3H,1H2,2H3/b;;;2-1+
• InChIKey: BRGJWDVDJCUBLI-LVOIGFPFSA-N
• XLogP: 19.19
• TPSA: 422.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2097.37
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (CID 157437326) is (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is C=CC.Cn1nccc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#C/C=C/Cc1cc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)CO)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)CO)C3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CN(C(=O)c4ccc(C(F)(F)F)nc4)C3)c3cnccc3c2)c1.

What is the InChIKey of (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is BRGJWDVDJCUBLI-LVOIGFPFSA-N. The full InChI is InChI=1S/C26H17F3N4O2.C26H23N5O2.C23H21N3O3.C21H24N4O2S.C21H17N3O3.C3H6/c27-26(28,29)24-5-4-19(12-32-24)25(34)33-14-21(15-33)35-23-10-20(9-18-6-7-31-13-22(18)23)17-3-1-2-16(8-17)11-30;1-30-24(6-10-29-30)26(32)31-11-7-22(8-12-31)33-25-15-21(14-20-5-9-28-17-23(20)25)19-4-2-3-18(13-19)16-27;24-13-16-2-1-3-17(10-16)19-11-18-4-7-25-14-21(18)22(12-19)29-20-5-8-26(9-6-20)23(28)15-27;22-9-2-1-3-16-13-17-6-10-23-15-20(17)21(14-16)24-18-7-11-25(12-8-18)28(26,27)19-4-5-19;22-9-14-2-1-3-15(6-14)17-7-16-4-5-23-10-19(16)20(8-17)27-18-11-24(12-18)21(26)13-25;1-3-2/h1-10,12-13,21H,14-15H2;2-6,9-10,13-15,17,22H,7-8,11-12H2,1H3;1-4,7,10-12,14,20,27H,5-6,8-9,15H2;1-2,6,10,13-15,18-19,24H,3-5,7-8,11-12H2;1-8,10,18,25H,11-13H2;3H,1H2,2H3/b;;;2-1+;;.

What are the key properties of (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

(E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2097.37 g/mol, XLogP of 19.19, 22 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 157437326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).