(E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile

C147H145N25O13S3 — CID 162055488

About (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile

(E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile (PubChem CID 162055488) has the molecular formula C147H145N25O13S3 and a molecular weight of 2566.14 g/mol. Its IUPAC name is (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 162055488
• Molecular Formula: C147H145N25O13S3
• Molecular Weight: 2566.14 g/mol
• Exact Mass: 2564.06
• IUPAC Name: (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile
• SMILES: C=CC.C=CC.CCS(=O)(=O)N1CCC(CNc2cc(C/C=C/C#N)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#C/C=C/Cc1cc(NC2CN(C(=O)C3CC3)C2)c2cnccc2c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4ccnnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(S(=O)(=O)c4cccnc4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C26H23N5O2.C26H21N5O2.C26H22N4O3S.C22H21N3O3S.C21H26N4O2S.C20H20N4O.2C3H6/c1-30-17-29-16-24(30)26(32)31-9-6-22(7-10-31)33-25-13-21(12-20-5-8-28-15-23(20)25)19-4-2-3-18(11-19)14-27;27-15-18-2-1-3-19(12-18)22-13-20-4-8-28-17-24(20)25(14-22)33-23-6-10-31(11-7-23)26(32)21-5-9-29-30-16-21;27-16-19-3-1-4-20(13-19)22-14-21-6-10-29-18-25(21)26(15-22)33-23-7-11-30(12-8-23)34(31,32)24-5-2-9-28-17-24;1-29(26,27)25-8-6-17(14-25)15-28-22-11-20(10-19-5-7-24-13-21(19)22)18-4-2-3-16(9-18)12-23;1-2-28(26,27)25-11-7-17(8-12-25)15-24-21-14-18(5-3-4-9-22)13-19-6-10-23-16-20(19)21;21-7-2-1-3-14-9-16-6-8-22-11-18(16)19(10-14)23-17-12-24(13-17)20(25)15-4-5-15;2*1-3-2/h2-5,8,11-13,15-17,22H,6-7,9-10H2,1H3;1-5,8-9,12-14,16-17,23H,6-7,10-11H2;1-6,9-10,13-15,17-18,23H,7-8,11-12H2;2-5,7,9-11,13,17H,6,8,14-15H2,1H3;3-4,6,10,13-14,16-17,24H,2,5,7-8,11-12,15H2,1H3;1-2,6,8-11,15,17,23H,3-5,12-13H2;2*3H,1H2,2H3/b;;;;4-3+;2-1+
• InChIKey: YZCTUMYGZSHPEV-RBLZIASCSA-N
• XLogP: 24.88
• TPSA: 510.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2566.14
LogP ≤ 5	24.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile (CID 162055488) is (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile is C=CC.C=CC.CCS(=O)(=O)N1CCC(CNc2cc(C/C=C/C#N)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#C/C=C/Cc1cc(NC2CN(C(=O)C3CC3)C2)c2cnccc2c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)c4ccnnc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(S(=O)(=O)c4cccnc4)CC3)c3cnccc3c2)c1.

What is the InChIKey of (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is YZCTUMYGZSHPEV-RBLZIASCSA-N. The full InChI is InChI=1S/C26H23N5O2.C26H21N5O2.C26H22N4O3S.C22H21N3O3S.C21H26N4O2S.C20H20N4O.2C3H6/c1-30-17-29-16-24(30)26(32)31-9-6-22(7-10-31)33-25-13-21(12-20-5-8-28-15-23(20)25)19-4-2-3-18(11-19)14-27;27-15-18-2-1-3-19(12-18)22-13-20-4-8-28-17-24(20)25(14-22)33-23-6-10-31(11-7-23)26(32)21-5-9-29-30-16-21;27-16-19-3-1-4-20(13-19)22-14-21-6-10-29-18-25(21)26(15-22)33-23-7-11-30(12-8-23)34(31,32)24-5-2-9-28-17-24;1-29(26,27)25-8-6-17(14-25)15-28-22-11-20(10-19-5-7-24-13-21(19)22)18-4-2-3-16(9-18)12-23;1-2-28(26,27)25-11-7-17(8-12-25)15-24-21-14-18(5-3-4-9-22)13-19-6-10-23-16-20(19)21;21-7-2-1-3-14-9-16-6-8-22-11-18(16)19(10-14)23-17-12-24(13-17)20(25)15-4-5-15;2*1-3-2/h2-5,8,11-13,15-17,22H,6-7,9-10H2,1H3;1-5,8-9,12-14,16-17,23H,6-7,10-11H2;1-6,9-10,13-15,17-18,23H,7-8,11-12H2;2-5,7,9-11,13,17H,6,8,14-15H2,1H3;3-4,6,10,13-14,16-17,24H,2,5,7-8,11-12,15H2,1H3;1-2,6,8-11,15,17,23H,3-5,12-13H2;2*3H,1H2,2H3/b;;;;4-3+;2-1+;;.

What are the key properties of (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile?

(E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2566.14 g/mol, XLogP of 24.88, 30 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[8-[[1-(cyclopropanecarbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[(1-ethylsulfonylpiperidin-4-yl)methylamino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpyrrolidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);3-[8-[1-(pyridazine-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-(1-pyridin-3-ylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 162055488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).