3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C122H125F2N19O13S3 — CID 158521287

IUPAC3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(C#N)c3)cc3ccncc23)CC1.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC.N#Cc1cc(-c2cc(NC3CCN(C(=O)CO)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H23FN4O.C25H26N4O3S.C25H29N3O4S.C24H26N4O3S.C23H21FN4O2/c26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22;1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21;1-3-32(29,30)28-10-7-21(8-11-28)27-23-14-19(13-18-6-9-26-16-22(18)23)17-4-5-24(31-2)20(12-17)15-25;24-21-2-1-15(9-18(21)12-25)17-10-16-3-6-26-13-20(16)22(11-17)27-19-4-7-28(8-5-19)23(30)14-29/h3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3;3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3;4-6,9,12-14,16,21,27H,3,7-8,10-11H2,1-2H3;1-3,6,9-11,13,19,27,29H,4-5,7-8,14H2
InChIKeyHMFZQGRQNZFHRR-UHFFFAOYSA-N
MW2199.66 g/mol
LogP20.48
Rot. Bonds27

About 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 158521287) has the molecular formula C122H125F2N19O13S3 and a molecular weight of 2199.66 g/mol. Its IUPAC name is 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
PubChem CID158521287
Molecular FormulaC122H125F2N19O13S3
Molecular Weight2199.66 g/mol
Exact Mass2197.88
IUPAC Name3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(C#N)c3)cc3ccncc23)CC1.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC.N#Cc1cc(-c2cc(NC3CCN(C(=O)CO)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1
InChIInChI=1S/C25H23FN4O.C25H26N4O3S.C25H29N3O4S.C24H26N4O3S.C23H21FN4O2/c26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22;1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21;1-3-32(29,30)28-10-7-21(8-11-28)27-23-14-19(13-18-6-9-26-16-22(18)23)17-4-5-24(31-2)20(12-17)15-25;24-21-2-1-15(9-18(21)12-25)17-10-16-3-6-26-13-20(16)22(11-17)27-19-4-7-28(8-5-19)23(30)14-29/h3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3;3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3;4-6,9,12-14,16,21,27H,3,7-8,10-11H2,1-2H3;1-3,6,9-11,13,19,27,29H,4-5,7-8,14H2
InChIKeyHMFZQGRQNZFHRR-UHFFFAOYSA-N
XLogP20.48
TPSA429.67 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds27
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002199.66
LogP ≤ 520.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile with MolForge

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Related Compounds

4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;6-(3,4-dimethoxyphenyl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 158590903
4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;N-[3-[[6-(3,4-dimethoxyphenyl)isoquinolin-8-yl]amino]propyl]-N-ethylethanesulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 158739888
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
N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 159447389
5-[8-[[1-(3-Cyanopropylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-methoxybenzonitrile;3-fluoro-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(3-morpholin-4-ylpropylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-(trifluoromethyl)benzonitrile
CID 160125319
CID 143968089
CID 143968089
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(4-fluorophenyl)isoquinolin-8-amine;(Z,2E)-2-ethylidene-3-methyl-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pent-3-enenitrile;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;6-(3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;2-methyl-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157223912
2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;4-fluoro-3-[(E)-2-[3-[1-[(1-methylsulfonylpiperidin-4-yl)amino]ethenyl]-4-pyridinyl]ethenyl]benzonitrile;2-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157455807
2-chloro-5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;6-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;4-fluoro-3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157468826
2-amino-5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;(E,2E)-2-[2-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]ethylidene]-4-fluoropent-3-enenitrile;3-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-5-fluorobenzonitrile;3-[8-[[1-(3-methoxyphenyl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 157789863
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;5-[8-[[1-[3-(dimethylamino)propylsulfonyl]piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 157829821
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(4-fluorophenyl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;6-(3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;2-methyl-4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-methyl-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
CID 158375281

Frequently Asked Questions

What is the IUPAC name of 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 158521287) is 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(C#N)c3)cc3ccncc23)CC1.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1C#N.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1OC.N#Cc1cc(-c2cc(NC3CCN(C(=O)CO)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(F)cc(-c2cc(NC3CCN(C(=O)C4CC4)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is HMFZQGRQNZFHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O.C25H26N4O3S.C25H29N3O4S.C24H26N4O3S.C23H21FN4O2/c26-21-10-16(14-27)9-19(12-21)20-11-18-3-6-28-15-23(18)24(13-20)29-22-4-7-30(8-5-22)25(31)17-1-2-17;1-32-25-5-2-17(12-20(25)15-26)19-13-18-6-9-27-16-23(18)24(14-19)28-21-7-10-29(11-8-21)33(30,31)22-3-4-22;1-31-24-6-3-17(15-25(24)32-2)19-13-18-7-10-26-16-22(18)23(14-19)27-20-8-11-28(12-9-20)33(29,30)21-4-5-21;1-3-32(29,30)28-10-7-21(8-11-28)27-23-14-19(13-18-6-9-26-16-22(18)23)17-4-5-24(31-2)20(12-17)15-25;24-21-2-1-15(9-18(21)12-25)17-10-16-3-6-26-13-20(16)22(11-17)27-19-4-7-28(8-5-19)23(30)14-29/h3,6,9-13,15,17,22,29H,1-2,4-5,7-8H2;2,5-6,9,12-14,16,21-22,28H,3-4,7-8,10-11H2,1H3;3,6-7,10,13-16,20-21,27H,4-5,8-9,11-12H2,1-2H3;4-6,9,12-14,16,21,27H,3,7-8,10-11H2,1-2H3;1-3,6,9-11,13,19,27,29H,4-5,7-8,14H2.
What are the key properties of 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?
3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2199.66 g/mol, XLogP of 20.48, 27 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-5-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3,4-dimethoxyphenyl)isoquinolin-8-amine;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxybenzonitrile;2-fluoro-5-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 158521287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).