3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

C139H134ClN23O11S — CID 161304312

About 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile

3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 161304312) has the molecular formula C139H134ClN23O11S and a molecular weight of 2370.27 g/mol. Its IUPAC name is 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 161304312
• Molecular Formula: C139H134ClN23O11S
• Molecular Weight: 2370.27 g/mol
• Exact Mass: 2368.00
• IUPAC Name: 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
• SMILES: 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.N#Cc1cccc(-c2cc(NC3CCN(C(=O)C4CN(C(=O)C5CC5)C4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C33H31N5O3.C29H33N5O4S.C29H29N5O2.C27H22ClN5O.C21H19N3O/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27;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;30-15-19-2-1-3-21(12-19)23-13-22-6-9-31-16-26(22)27(14-23)32-25-7-10-33(11-8-25)29(36)24-17-34(18-24)28(35)20-4-5-20;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/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2;4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;1-3,6,9,12-14,16,20,24-25,32H,4-5,7-8,10-11,17-18H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3/t;27-;;;/m.0.../s1
• InChIKey: VIAUKDKFGQELNU-DFZMQWDJSA-N
• XLogP: 22.00
• TPSA: 435.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2370.27
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile (CID 161304312) is 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is 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.N#Cc1cccc(-c2cc(NC3CCN(C(=O)C4CN(C(=O)C5CC5)C4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(Cl)nc4)CC3)c3cnccc3c2)c1.N#Cc1cccc(-c2cc(OC3CCN(C(=O)C4CCN(C(=O)c5cccnc5)CC4)CC3)c3cnccc3c2)c1.

What is the InChIKey of 3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is VIAUKDKFGQELNU-DFZMQWDJSA-N. The full InChI is InChI=1S/C33H31N5O3.C29H33N5O4S.C29H29N5O2.C27H22ClN5O.C21H19N3O/c34-20-23-3-1-4-25(17-23)28-18-26-6-12-36-22-30(26)31(19-28)41-29-9-15-38(16-10-29)32(39)24-7-13-37(14-8-24)33(40)27-5-2-11-35-21-27;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;30-15-19-2-1-3-21(12-19)23-13-22-6-9-31-16-26(22)27(14-23)32-25-7-10-33(11-8-25)29(36)24-17-34(18-24)28(35)20-4-5-20;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/h1-6,11-12,17-19,21-22,24,29H,7-10,13-16H2;4-7,10,13-15,17,24,27,32H,8-9,11-12,18-19H2,1-3H3;1-3,6,9,12-14,16,20,24-25,32H,4-5,7-8,10-11,17-18H2;1-6,9,12-14,16-17,23,32H,7-8,10-11H2;2-9,11,16H,12-14H2,1H3/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;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile?

3-[8-[[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2370.27 g/mol, XLogP of 22.00, 23 rotatable bonds, 3 hydrogen bond donors, and 27 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;3-[8-[[1-[1-(cyclopropanecarbonyl)azetidine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 161304312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).