3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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

C131H124N26O12S — CID 159200916

IUPAC3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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
SMILESCC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN(C)CC(=O)NCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)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
InChIInChI=1S/C28H26N6O3.C28H22N6O.C27H29N5O.C25H25N5O3.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;1-29(2)16-24(31)28-13-25(32)30-14-21(15-30)33-23-10-20(9-19-6-7-27-12-22(19)23)18-5-3-4-17(8-18)11-26;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;3-10,12,21H,13-16H2,1-2H3,(H,28,31);3-10,12,20H,13-15H2,1-2H3
InChIKeyKPGWJQZZWNQVKZ-UHFFFAOYSA-N
MW2286.67 g/mol
LogP16.49
Rot. Bonds28

About 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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;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]-2-(dimethylamino)acetamide;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 159200916) has the molecular formula C131H124N26O12S and a molecular weight of 2286.67 g/mol. Its IUPAC name is 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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 Name3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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 CID159200916
Molecular FormulaC131H124N26O12S
Molecular Weight2286.67 g/mol
Exact Mass2284.96
IUPAC Name3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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
SMILESCC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN(C)CC(=O)NCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)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
InChIInChI=1S/C28H26N6O3.C28H22N6O.C27H29N5O.C25H25N5O3.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;1-29(2)16-24(31)28-13-25(32)30-14-21(15-30)33-23-10-20(9-19-6-7-27-12-22(19)23)18-5-3-4-17(8-18)11-26;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;3-10,12,21H,13-16H2,1-2H3,(H,28,31);3-10,12,20H,13-15H2,1-2H3
InChIKeyKPGWJQZZWNQVKZ-UHFFFAOYSA-N
XLogP16.49
TPSA493.26 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds28
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002286.67
LogP ≤ 516.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Analyze 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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 with MolForge

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Related Compounds

(E)-4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;prop-1-ene;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 157437326
3-[8-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157677356
2-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;3-[8-[[1-(2-cyclopropylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158842155
3-[8-[(1-Cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-hydroxyacetyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 159074538
[3-[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidine-1-carbonyl]azetidin-1-yl]-cyclopropylmethanone;[4-[[6-(3-chlorophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholin-3-yl]methanone;3-[8-[[1-(6-chloropyridine-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 157142942
3-[8-[[1-(1-acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;bis(prop-1-ene);(E)-4-[8-[[1-[(E)-4-(prop-2-enylideneamino)but-3-enoyl]piperidin-4-yl]amino]isoquinolin-6-yl]but-2-enenitrile;(E)-4-[8-[[1-(pyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]but-2-enenitrile;3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 157360642
N-[2-[3-[6-(3-cyanophenyl)isoquinolin-8-yl]oxyazetidin-1-yl]-2-oxoethyl]-2-methylpyrazole-3-carboxamide;2-[4-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophene-2-carbonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-(pyridazine-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158024759
6-(3-chlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[1-(2-methylpyrazole-3-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(6-methylpyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyrimidine-5-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 158237016
3-[8-(1-Butanoylazetidin-3-yl)oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]benzonitrile;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
CID 158342096
3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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;3-[8-[1-[5-(dimethylamino)-4-oxopentanoyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-[4-(2-methylpyrazol-3-yl)-4-oxobutanoyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158539358
2-[4-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophene-2-carbonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[4-(2-methylpyrazol-3-yl)-4-oxobutanoyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[1-(pyridazine-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158748069
[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2,6-dimethyl-4-pyridinyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-(4-methoxyphenyl)ethanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(7-methylnaphthalen-1-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(6-methyl-1-propan-2-ylindazol-4-yl)methanone;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone;1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-2-methyl-2-pyridin-2-ylpropan-1-one;[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 159131813

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;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]-2-(dimethylamino)acetamide;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;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]-2-(dimethylamino)acetamide;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 159200916) is 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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;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]-2-(dimethylamino)acetamide;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;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]-2-(dimethylamino)acetamide;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 CC(=O)N1CC(CN2CCC(Nc3cc(-c4cccc(C#N)c4)cc4ccncc34)CC2)C1.CN(C)CC(=O)NCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)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;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]-2-(dimethylamino)acetamide;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 KPGWJQZZWNQVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3.C28H22N6O.C27H29N5O.C25H25N5O3.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;1-29(2)16-24(31)28-13-25(32)30-14-21(15-30)33-23-10-20(9-19-6-7-27-12-22(19)23)18-5-3-4-17(8-18)11-26;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;3-10,12,21H,13-16H2,1-2H3,(H,28,31);3-10,12,20H,13-15H2,1-2H3.
What are the key properties of 3-[8-[[1-[(1-acetylazetidin-3-yl)methyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;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]-2-(dimethylamino)acetamide;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;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]-2-(dimethylamino)acetamide;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 2286.67 g/mol, XLogP of 16.49, 28 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;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]-2-(dimethylamino)acetamide;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 159200916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).