(E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)

C116H121F2N21O12S2 — CID 160573252

About (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)

(E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene) (PubChem CID 160573252) has the molecular formula C116H121F2N21O12S2 and a molecular weight of 2103.51 g/mol. Its IUPAC name is (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene).

Molecular Properties

• Compound Name: (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)
• PubChem CID: 160573252
• Molecular Formula: C116H121F2N21O12S2
• Molecular Weight: 2103.51 g/mol
• Exact Mass: 2101.89
• IUPAC Name: (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)
• SMILES: C=CC.C=CC.CN(C)CC(=O)N1CC(COc2cc(C/C=C/C#N)cc3ccncc23)C1.CNCC(=O)N1CC(Oc2cc(C/C=C/C#N)cc3ccncc23)C1.CS(=O)(=O)N1CC(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)C1.CS(=O)(=O)N1CC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1
• InChI: InChI=1S/C26H26FN5O3S.C24H22N4O3.C21H24N4O2.C20H17FN4O2S.C19H20N4O2.2C3H6/c1-36(34,35)32-15-21(16-32)26(33)31-8-5-22(6-9-31)30-25-12-19(11-18-4-7-29-14-23(18)25)17-2-3-24(27)20(10-17)13-28;1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29;1-24(2)14-21(26)25-12-17(13-25)15-27-20-10-16(5-3-4-7-22)9-18-6-8-23-11-19(18)20;1-28(26,27)25-11-17(12-25)24-20-8-15(7-14-4-5-23-10-18(14)20)13-2-3-19(21)16(6-13)9-22;1-21-11-19(24)23-12-16(13-23)25-18-9-14(4-2-3-6-20)8-15-5-7-22-10-17(15)18;2*1-3-2/h2-4,7,10-12,14,21-22,30H,5-6,8-9,15-16H2,1H3;2-11,15,20,29H,12-14H2,1H3;3-4,6,8-11,17H,5,12-15H2,1-2H3;2-8,10,17,24H,11-12H2,1H3;2-3,5,7-10,16,21H,4,11-13H2,1H3;2*3H,1H2,2H3/b;;4-3+;;3-2+
• InChIKey: RAUSHPBBOYSRHM-PACHOZDPSA-N
• XLogP: 15.51
• TPSA: 420.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.51
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)?

The IUPAC name of (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene) (CID 160573252) is (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene).

What is the SMILES notation for (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)?

The canonical SMILES for (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene) is C=CC.C=CC.CN(C)CC(=O)N1CC(COc2cc(C/C=C/C#N)cc3ccncc23)C1.CNCC(=O)N1CC(Oc2cc(C/C=C/C#N)cc3ccncc23)C1.CS(=O)(=O)N1CC(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)C1.CS(=O)(=O)N1CC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1.

What is the InChIKey of (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)?

The InChIKey is RAUSHPBBOYSRHM-PACHOZDPSA-N. The full InChI is InChI=1S/C26H26FN5O3S.C24H22N4O3.C21H24N4O2.C20H17FN4O2S.C19H20N4O2.2C3H6/c1-36(34,35)32-15-21(16-32)26(33)31-8-5-22(6-9-31)30-25-12-19(11-18-4-7-29-14-23(18)25)17-2-3-24(27)20(10-17)13-28;1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29;1-24(2)14-21(26)25-12-17(13-25)15-27-20-10-16(5-3-4-7-22)9-18-6-8-23-11-19(18)20;1-28(26,27)25-11-17(12-25)24-20-8-15(7-14-4-5-23-10-18(14)20)13-2-3-19(21)16(6-13)9-22;1-21-11-19(24)23-12-16(13-23)25-18-9-14(4-2-3-6-20)8-15-5-7-22-10-17(15)18;2*1-3-2/h2-4,7,10-12,14,21-22,30H,5-6,8-9,15-16H2,1H3;2-11,15,20,29H,12-14H2,1H3;3-4,6,8-11,17H,5,12-15H2,1-2H3;2-8,10,17,24H,11-12H2,1H3;2-3,5,7-10,16,21H,4,11-13H2,1H3;2*3H,1H2,2H3/b;;4-3+;;3-2+;;.

What are the key properties of (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)?

(E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene) has a molecular weight of 2103.51 g/mol, XLogP of 15.51, 27 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;2-fluoro-5-[8-[[1-(1-methylsulfonylazetidine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylazetidin-3-yl)amino]isoquinolin-6-yl]benzonitrile;[3-[6-[3-(hydroxymethyl)phenyl]isoquinolin-8-yl]oxyazetidin-1-yl]-(3-methylimidazol-4-yl)methanone;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene) is sourced from PubChem (CID 160573252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).