3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

C131H126N26O12S — CID 160954602

About 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide

3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (PubChem CID 160954602) has the molecular formula C131H126N26O12S and a molecular weight of 2288.69 g/mol. Its IUPAC name is 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 160954602
• Molecular Formula: C131H126N26O12S
• Molecular Weight: 2288.69 g/mol
• Exact Mass: 2286.98
• IUPAC Name: 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide
• SMILES: C=C(OC1CN(C(=O)CNC(=O)CN(C)C)C1)c1cnccc1/C=C/c1cccc(C#N)c1.CC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN(CC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1)S(C)(=O)=O.Cn1nccc1C(=O)NCC(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C#N)nc4)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C28H26N6O3.C28H22N6O.C27H29N5O.C25H27N5O3.C23H22N4O4S/c1-33-25(6-10-32-33)28(36)31-18-27(35)34-11-7-23(8-12-34)37-26-15-22(14-21-5-9-30-17-24(21)26)20-4-2-3-19(13-20)16-29;29-15-19-2-1-3-20(12-19)23-13-21-6-9-31-18-26(21)27(14-23)33-24-7-10-34(11-8-24)28(35)22-4-5-25(16-30)32-17-22;1-19(33)32-17-21(18-32)16-31-9-6-25(7-10-31)30-27-13-24(12-23-5-8-29-15-26(23)27)22-4-2-3-20(11-22)14-28;1-18(33-22-15-30(16-22)25(32)14-28-24(31)17-29(2)3)23-13-27-10-9-21(23)8-7-19-5-4-6-20(11-19)12-26;1-26(32(2,29)30)15-23(28)27-13-20(14-27)31-22-10-19(9-18-6-7-25-12-21(18)22)17-5-3-4-16(8-17)11-24/h2-6,9-10,13-15,17,23H,7-8,11-12,18H2,1H3,(H,31,36);1-6,9,12-14,17-18,24,33H,7-8,10-11H2;2-5,8,11-13,15,21,25,30H,6-7,9-10,16-18H2,1H3;4-11,13,22H,1,14-17H2,2-3H3,(H,28,31);3-10,12,20H,13-15H2,1-2H3/b;;;8-7+
• InChIKey: SWFHYOCNPJDEEK-GRJJVADESA-N
• XLogP: 16.45
• TPSA: 493.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2288.69
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The IUPAC name of 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide (CID 160954602) is 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide.

What is the SMILES notation for 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The canonical SMILES for 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is C=C(OC1CN(C(=O)CNC(=O)CN(C)C)C1)c1cnccc1/C=C/c1cccc(C#N)c1.CC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN(CC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1)S(C)(=O)=O.Cn1nccc1C(=O)NCC(=O)N1CCC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)CC1.N#Cc1cccc(-c2cc(NC3CCN(C(=O)c4ccc(C#N)nc4)CC3)c3cnccc3c2)c1.

What is the InChIKey of 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

The InChIKey is SWFHYOCNPJDEEK-GRJJVADESA-N. The full InChI is InChI=1S/C28H26N6O3.C28H22N6O.C27H29N5O.C25H27N5O3.C23H22N4O4S/c1-33-25(6-10-32-33)28(36)31-18-27(35)34-11-7-23(8-12-34)37-26-15-22(14-21-5-9-30-17-24(21)26)20-4-2-3-19(13-20)16-29;29-15-19-2-1-3-20(12-19)23-13-21-6-9-31-18-26(21)27(14-23)33-24-7-10-34(11-8-24)28(35)22-4-5-25(16-30)32-17-22;1-19(33)32-17-21(18-32)16-31-9-6-25(7-10-31)30-27-13-24(12-23-5-8-29-15-26(23)27)22-4-2-3-20(11-22)14-28;1-18(33-22-15-30(16-22)25(32)14-28-24(31)17-29(2)3)23-13-27-10-9-21(23)8-7-19-5-4-6-20(11-19)12-26;1-26(32(2,29)30)15-23(28)27-13-20(14-27)31-22-10-19(9-18-6-7-25-12-21(18)22)17-5-3-4-16(8-17)11-24/h2-6,9-10,13-15,17,23H,7-8,11-12,18H2,1H3,(H,31,36);1-6,9,12-14,17-18,24,33H,7-8,10-11H2;2-5,8,11-13,15,21,25,30H,6-7,9-10,16-18H2,1H3;4-11,13,22H,1,14-17H2,2-3H3,(H,28,31);3-10,12,20H,13-15H2,1-2H3/b;;;8-7+;.

What are the key properties of 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide?

3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 2288.69 g/mol, XLogP of 16.45, 30 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-[2-[3-[1-[4-[(E)-2-(3-cyanophenyl)ethenyl]-3-pyridinyl]ethenoxy]azetidin-1-yl]-2-oxoethyl]-2-(dimethylamino)acetamide;5-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]pyridine-2-carbonitrile;N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-N-methylmethanesulfonamide;N-[2-[4-[6-(3-cyanophenyl)isoquinolin-8-yl]oxypiperidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 160954602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).