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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

C116H109F2N21O12S2 — CID 159083402

IUPAC3-[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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCN(C)CC(=O)N1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CNCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CC(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)C1.CS(=O)(=O)N1CC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1
InChIInChI=1S/C26H26FN5O3S.C24H22N4O3.C24H24N4O2.C22H20N4O2.C20H17FN4O2S/c1-36(34,35)32-15-21(16-32)26(33)31-8-5-22(6-9-31)30-25-12-19(11-18-4-7-29-14-23(18)25)17-2-3-24(27)20(10-17)13-28;1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29;1-27(2)15-24(29)28-13-18(14-28)16-30-23-10-21(9-20-6-7-26-12-22(20)23)19-5-3-4-17(8-19)11-25;1-24-12-22(27)26-13-19(14-26)28-21-9-18(8-17-5-6-25-11-20(17)21)16-4-2-3-15(7-16)10-23;1-28(26,27)25-11-17(12-25)24-20-8-15(7-14-4-5-23-10-18(14)20)13-2-3-19(21)16(6-13)9-22/h2-4,7,10-12,14,21-22,30H,5-6,8-9,15-16H2,1H3;2-11,15,20,29H,12-14H2,1H3;3-10,12,18H,13-16H2,1-2H3;2-9,11,19,24H,12-14H2,1H3;2-8,10,17,24H,11-12H2,1H3
InChIKeyKBDIDVQKRKKSQA-UHFFFAOYSA-N
MW2091.41 g/mol
LogP14.96
Rot. Bonds25

About 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 159083402) has the molecular formula C116H109F2N21O12S2 and a molecular weight of 2091.41 g/mol. Its IUPAC name is 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
PubChem CID159083402
Molecular FormulaC116H109F2N21O12S2
Molecular Weight2091.41 g/mol
Exact Mass2089.80
IUPAC Name3-[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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
SMILESCN(C)CC(=O)N1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CNCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CC(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)C1.CS(=O)(=O)N1CC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1
InChIInChI=1S/C26H26FN5O3S.C24H22N4O3.C24H24N4O2.C22H20N4O2.C20H17FN4O2S/c1-36(34,35)32-15-21(16-32)26(33)31-8-5-22(6-9-31)30-25-12-19(11-18-4-7-29-14-23(18)25)17-2-3-24(27)20(10-17)13-28;1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29;1-27(2)15-24(29)28-13-18(14-28)16-30-23-10-21(9-20-6-7-26-12-22(20)23)19-5-3-4-17(8-19)11-25;1-24-12-22(27)26-13-19(14-26)28-21-9-18(8-17-5-6-25-11-20(17)21)16-4-2-3-15(7-16)10-23;1-28(26,27)25-11-17(12-25)24-20-8-15(7-14-4-5-23-10-18(14)20)13-2-3-19(21)16(6-13)9-22/h2-4,7,10-12,14,21-22,30H,5-6,8-9,15-16H2,1H3;2-11,15,20,29H,12-14H2,1H3;3-10,12,18H,13-16H2,1-2H3;2-9,11,19,24H,12-14H2,1H3;2-8,10,17,24H,11-12H2,1H3
InChIKeyKBDIDVQKRKKSQA-UHFFFAOYSA-N
XLogP14.96
TPSA420.68 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002091.41
LogP ≤ 514.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Analyze 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

CID 159783240
CID 159783240
3-[8-[[1-[(3S)-6,6-dimethylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;(2-fluoro-3-pyridinyl)-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;methanesulfinate;molecular hydrogen;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride
CID 157824411
3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-oxo-N-[(Z)-prop-1-enyl]-3-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]propanimidoyl fluoride;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride
CID 158204338
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
1-(2,2-difluoroethyl)-4-(4-propan-2-ylphenyl)piperidine;2-(3-hydroxyazetidin-1-yl)-5-propan-2-ylbenzonitrile;1-(2-methoxy-4-propan-2-ylphenyl)-4-methylsulfonylpiperazine;4-(2-methoxy-4-propan-2-ylphenyl)morpholine;4-(3-methoxy-4-propan-2-ylphenyl)morpholine;1-[4-(2-methoxy-4-propan-2-ylphenyl)piperazin-1-yl]propan-1-one;1-(2-methoxypropan-2-yl)-4-propan-2-ylbenzene;2-methyl-1-morpholin-4-ylpropan-1-one;2-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylpyridine;4-(3-methyl-4-propan-2-ylphenyl)morpholine;2-(4-propan-2-ylphenyl)acetic acid;1-[(4-propan-2-ylphenyl)methyl]imidazole;5-propan-2-yl-1H-pyridin-2-one;2-(5-propan-2-yl-2-pyridinyl)propan-2-ol;(E)-N,N,4-trimethylpent-2-enamide
CID 159985696
3-[8-[[1-[(3S)-6,6-dimethyl-4-methylsulfonylmorpholine-3-carbonyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;(2-fluoro-3-pyridinyl)-[4-[(6-pyridin-3-ylisoquinolin-8-yl)amino]piperidin-1-yl]methanone;3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-pyridin-3-yl-N-(1-pyridin-2-ylsulfonylpiperidin-4-yl)isoquinolin-8-amine;hydrochloride
CID 160085462
(E)-4-[8-[[1-[2-(dimethylamino)acetyl]azetidin-3-yl]methoxy]isoquinolin-6-yl]but-2-enenitrile;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;(E)-4-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]but-2-enenitrile;bis(prop-1-ene)
CID 160573252
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methylphenyl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 160876942
3-[8-[[1-(1-Acetylpiperidine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-(azetidin-3-yloxy)isoquinolin-6-yl]benzonitrile;3-[8-[1-(3-methylimidazole-4-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[[1-(pyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-pyridin-3-ylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 161146421
N-(1-ethylsulfonylpiperidin-4-yl)-6-[(2Z,4Z)-hexa-2,4-dienyl]isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methylphenyl)isoquinolin-8-amine;3-[8-[1-(3-methylimidazole-4-carbonyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile;3-[8-[(1-morpholin-4-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 161174456
(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

Frequently Asked Questions

What is the IUPAC name of 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The IUPAC name of 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (CID 159083402) is 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The canonical SMILES for 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is CN(C)CC(=O)N1CC(COc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CNCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CC(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)C1.CS(=O)(=O)N1CC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.Cn1cncc1C(=O)N1CC(Oc2cc(-c3cccc(CO)c3)cc3ccncc23)C1.
What is the InChIKey of 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?
The InChIKey is KBDIDVQKRKKSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S.C24H22N4O3.C24H24N4O2.C22H20N4O2.C20H17FN4O2S/c1-36(34,35)32-15-21(16-32)26(33)31-8-5-22(6-9-31)30-25-12-19(11-18-4-7-29-14-23(18)25)17-2-3-24(27)20(10-17)13-28;1-27-15-26-11-22(27)24(30)28-12-20(13-28)31-23-9-19(8-18-5-6-25-10-21(18)23)17-4-2-3-16(7-17)14-29;1-27(2)15-24(29)28-13-18(14-28)16-30-23-10-21(9-20-6-7-26-12-22(20)23)19-5-3-4-17(8-19)11-25;1-24-12-22(27)26-13-19(14-26)28-21-9-18(8-17-5-6-25-11-20(17)21)16-4-2-3-15(7-16)10-23;1-28(26,27)25-11-17(12-25)24-20-8-15(7-14-4-5-23-10-18(14)20)13-2-3-19(21)16(6-13)9-22/h2-4,7,10-12,14,21-22,30H,5-6,8-9,15-16H2,1H3;2-11,15,20,29H,12-14H2,1H3;3-10,12,18H,13-16H2,1-2H3;2-9,11,19,24H,12-14H2,1H3;2-8,10,17,24H,11-12H2,1H3.
What are the key properties of 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2091.41 g/mol, XLogP of 14.96, 25 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 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;3-[8-[1-[2-(methylamino)acetyl]azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 159083402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).