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

C117H110F2N20O12S2 — CID 158342096

IUPAC3-[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
SMILESCCCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CN(C)CC(=O)N1CC(COc2cc(-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.C23H21N3O2.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;1-2-4-23(27)26-14-20(15-26)28-22-11-19(10-18-7-8-25-13-21(18)22)17-6-3-5-16(9-17)12-24;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;3,5-11,13,20H,2,4,14-15H2,1H3;2-8,10,17,24H,11-12H2,1H3
InChIKeyGRHBKBXBXUUEEN-UHFFFAOYSA-N
MW2090.42 g/mol
LogP16.54
Rot. Bonds25

About 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

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 (PubChem CID 158342096) has the molecular formula C117H110F2N20O12S2 and a molecular weight of 2090.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID158342096
Molecular FormulaC117H110F2N20O12S2
Molecular Weight2090.42 g/mol
Exact Mass2088.80
IUPAC Name3-[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
SMILESCCCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CN(C)CC(=O)N1CC(COc2cc(-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.C23H21N3O2.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;1-2-4-23(27)26-14-20(15-26)28-22-11-19(10-18-7-8-25-13-21(18)22)17-6-3-5-16(9-17)12-24;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;3,5-11,13,20H,2,4,14-15H2,1H3;2-8,10,17,24H,11-12H2,1H3
InChIKeyGRHBKBXBXUUEEN-UHFFFAOYSA-N
XLogP16.54
TPSA408.65 Ų
H-Bond Donors3
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002090.42
LogP ≤ 516.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1026

Analyze 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 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-ethyl-1-[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]pyrrolidin-2-one;3-fluoro-N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3-methylbutane-1-sulfonamide;1-[[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]-3,3-dimethylbutane-1-sulfonamide;N-[2-fluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]propane-1-sulfonamide;1-[[4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylnaphthalen-1-yl]amino]propan-2-ol
CID 158950086
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
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
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.CN(C)CC(=O)N1CC(COc2cc(-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-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?
The InChIKey is GRHBKBXBXUUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3S.C24H22N4O3.C24H24N4O2.C23H21N3O2.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;1-2-4-23(27)26-14-20(15-26)28-22-11-19(10-18-7-8-25-13-21(18)22)17-6-3-5-16(9-17)12-24;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;3,5-11,13,20H,2,4,14-15H2,1H3;2-8,10,17,24H,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 2090.42 g/mol, XLogP of 16.54, 25 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158342096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).