3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile

C139H143ClN22O11S — CID 160572089

About 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile

3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile (PubChem CID 160572089) has the molecular formula C139H143ClN22O11S and a molecular weight of 2365.34 g/mol. Its IUPAC name is 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile.

Molecular Properties

• Compound Name: 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
• PubChem CID: 160572089
• Molecular Formula: C139H143ClN22O11S
• Molecular Weight: 2365.34 g/mol
• Exact Mass: 2363.07
• IUPAC Name: 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
• SMILES: C=CC.CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CO1.CN1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.Cc1cccc(-c2cc(NC3CCN(C(=O)C4CN(C(=O)C5CC5)C4)CC3)c3cnccc3c2)c1.N#C/C=C/Cc1cc(OC2CCN(C(=O)C3CCN(C(=O)c4cccnc4)CC3)CC2)c2cnccc2c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C30H31N5O3.C29H33N5O4S.C29H32N4O2.C27H22ClN5O.C21H19N3O.C3H6/c31-11-2-1-4-22-18-24-6-13-33-21-27(24)28(19-22)38-26-9-16-35(17-10-26)29(36)23-7-14-34(15-8-23)30(37)25-5-3-12-32-20-25;1-29(2)19-34(39(3,36)37)27(18-38-29)28(35)33-11-8-24(9-12-33)32-26-15-23(14-22-7-10-31-17-25(22)26)21-6-4-5-20(13-21)16-30;1-19-3-2-4-21(13-19)23-14-22-7-10-30-16-26(22)27(15-23)31-25-8-11-32(12-9-25)29(35)24-17-33(18-24)28(34)20-5-6-20;28-26-5-4-21(16-31-26)27(34)33-10-7-23(8-11-33)32-25-14-22(13-20-6-9-30-17-24(20)25)19-3-1-2-18(12-19)15-29;1-24-12-16(13-24)14-25-21-9-19(8-18-5-6-23-11-20(18)21)17-4-2-3-15(7-17)10-22;1-3-2/h1-3,5-6,12-13,18-21,23,26H,4,7-10,14-17H2;4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;2-4,7,10,13-16,20,24-25,31H,5-6,8-9,11-12,17-18H2,1H3;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3;3H,1H2,2H3/b2-1+;;;;;/t;27-;;;;/m.0..../s1
• InChIKey: RARHMMQPJWNZFH-VDLZVXDOSA-N
• XLogP: 22.72
• TPSA: 411.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2365.34
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?

The IUPAC name of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile (CID 160572089) is 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile.

What is the SMILES notation for 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?

The canonical SMILES for 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile is C=CC.CC1(C)CN(S(C)(=O)=O)[C@H](C(=O)N2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)CO1.CN1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.Cc1cccc(-c2cc(NC3CCN(C(=O)C4CN(C(=O)C5CC5)C4)CC3)c3cnccc3c2)c1.N#C/C=C/Cc1cc(OC2CCN(C(=O)C3CCN(C(=O)c4cccnc4)CC3)CC2)c2cnccc2c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1.

What is the InChIKey of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?

The InChIKey is RARHMMQPJWNZFH-VDLZVXDOSA-N. The full InChI is InChI=1S/C30H31N5O3.C29H33N5O4S.C29H32N4O2.C27H22ClN5O.C21H19N3O.C3H6/c31-11-2-1-4-22-18-24-6-13-33-21-27(24)28(19-22)38-26-9-16-35(17-10-26)29(36)23-7-14-34(15-8-23)30(37)25-5-3-12-32-20-25;1-29(2)19-34(39(3,36)37)27(18-38-29)28(35)33-11-8-24(9-12-33)32-26-15-23(14-22-7-10-31-17-25(22)26)21-6-4-5-20(13-21)16-30;1-19-3-2-4-21(13-19)23-14-22-7-10-30-16-26(22)27(15-23)31-25-8-11-32(12-9-25)29(35)24-17-33(18-24)28(34)20-5-6-20;28-26-5-4-21(16-31-26)27(34)33-10-7-23(8-11-33)32-25-14-22(13-20-6-9-30-17-24(20)25)19-3-1-2-18(12-19)15-29;1-24-12-16(13-24)14-25-21-9-19(8-18-5-6-23-11-20(18)21)17-4-2-3-15(7-17)10-22;1-3-2/h1-3,5-6,12-13,18-21,23,26H,4,7-10,14-17H2;4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;2-4,7,10,13-16,20,24-25,31H,5-6,8-9,11-12,17-18H2,1H3;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3;3H,1H2,2H3/b2-1+;;;;;/t;27-;;;;/m.0..../s1.

What are the key properties of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?

3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile has a molecular weight of 2365.34 g/mol, XLogP of 22.72, 24 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;cyclopropyl-[3-[4-[[6-(3-methylphenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]methanone;3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylazetidin-3-yl)methoxy]isoquinolin-6-yl]benzonitrile;prop-1-ene;(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile is sourced from PubChem (CID 160572089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).