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

C114H127F2N17O12S5 — CID 157223912

IUPACN-(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
SMILESC/C=C(C#N)\C(C)=C/Cc1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1.COc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.Cc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1C#N.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(F)cc3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S.C23H24FN3O2S.C23H24N4O2S.C23H28N4O2S.C22H25N3O3S/c1-3-31(28,29)27-10-7-19(8-11-27)26-22-14-18(12-17-6-9-25-15-20(17)22)16-4-5-23(30-2)21(24)13-16;24-19-3-1-16(2-4-19)18-13-17-7-10-25-15-22(17)23(14-18)26-20-8-11-27(12-9-20)30(28,29)21-5-6-21;1-16-3-4-17(11-20(16)14-24)19-12-18-5-8-25-15-22(18)23(13-19)26-21-6-9-27(10-7-21)30(2,28)29;1-4-19(15-24)17(2)5-6-18-13-20-7-10-25-16-22(20)23(14-18)26-21-8-11-27(12-9-21)30(3,28)29;1-28-20-5-3-4-16(13-20)18-12-17-6-9-23-15-21(17)22(14-18)24-19-7-10-25(11-8-19)29(2,26)27/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3;1-4,7,10,13-15,20-21,26H,5-6,8-9,11-12H2;3-5,8,11-13,15,21,26H,6-7,9-10H2,1-2H3;4-5,7,10,13-14,16,21,26H,6,8-9,11-12H2,1-3H3;3-6,9,12-15,19,24H,7-8,10-11H2,1-2H3/b;;;17-5-,19-4-;
InChIKeyATHWIQVYHLZQFK-KLRUZTEISA-N
MW2125.71 g/mol
LogP20.38
Rot. Bonds26

About 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

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 (PubChem CID 157223912) has the molecular formula C114H127F2N17O12S5 and a molecular weight of 2125.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID157223912
Molecular FormulaC114H127F2N17O12S5
Molecular Weight2125.71 g/mol
Exact Mass2123.84
IUPAC NameN-(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
SMILESC/C=C(C#N)\C(C)=C/Cc1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1.COc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.Cc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1C#N.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(F)cc3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S.C23H24FN3O2S.C23H24N4O2S.C23H28N4O2S.C22H25N3O3S/c1-3-31(28,29)27-10-7-19(8-11-27)26-22-14-18(12-17-6-9-25-15-20(17)22)16-4-5-23(30-2)21(24)13-16;24-19-3-1-16(2-4-19)18-13-17-7-10-25-15-22(17)23(14-18)26-20-8-11-27(12-9-20)30(28,29)21-5-6-21;1-16-3-4-17(11-20(16)14-24)19-12-18-5-8-25-15-22(18)23(13-19)26-21-6-9-27(10-7-21)30(2,28)29;1-4-19(15-24)17(2)5-6-18-13-20-7-10-25-16-22(20)23(14-18)26-21-8-11-27(12-9-21)30(3,28)29;1-28-20-5-3-4-16(13-20)18-12-17-6-9-23-15-21(17)22(14-18)24-19-7-10-25(11-8-19)29(2,26)27/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3;1-4,7,10,13-15,20-21,26H,5-6,8-9,11-12H2;3-5,8,11-13,15,21,26H,6-7,9-10H2,1-2H3;4-5,7,10,13-14,16,21,26H,6,8-9,11-12H2,1-3H3;3-6,9,12-15,19,24H,7-8,10-11H2,1-2H3/b;;;17-5-,19-4-;
InChIKeyATHWIQVYHLZQFK-KLRUZTEISA-N
XLogP20.38
TPSA377.54 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.71
LogP ≤ 520.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

6-(2-fluoro-3-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534745
N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
CID 59534749
6-(3-fluoro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534852
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
CID 59534868
6-(3-fluoro-5-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534955
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine
CID 59535144
CID 143967882
CID 143967882
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
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
6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-fluoro-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-(trifluoromethyl)benzonitrile
CID 159587408
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(C#N)\C(C)=C/Cc1cc(NC2CCN(S(C)(=O)=O)CC2)c2cnccc2c1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1.COc1cccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.Cc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1C#N.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccc(F)cc3)cc3ccncc23)CC1.
What is the InChIKey of 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?
The InChIKey is ATHWIQVYHLZQFK-KLRUZTEISA-N. The full InChI is InChI=1S/C23H26FN3O3S.C23H24FN3O2S.C23H24N4O2S.C23H28N4O2S.C22H25N3O3S/c1-3-31(28,29)27-10-7-19(8-11-27)26-22-14-18(12-17-6-9-25-15-20(17)22)16-4-5-23(30-2)21(24)13-16;24-19-3-1-16(2-4-19)18-13-17-7-10-25-15-22(17)23(14-18)26-20-8-11-27(12-9-20)30(28,29)21-5-6-21;1-16-3-4-17(11-20(16)14-24)19-12-18-5-8-25-15-22(18)23(13-19)26-21-6-9-27(10-7-21)30(2,28)29;1-4-19(15-24)17(2)5-6-18-13-20-7-10-25-16-22(20)23(14-18)26-21-8-11-27(12-9-21)30(3,28)29;1-28-20-5-3-4-16(13-20)18-12-17-6-9-23-15-21(17)22(14-18)24-19-7-10-25(11-8-19)29(2,26)27/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3;1-4,7,10,13-15,20-21,26H,5-6,8-9,11-12H2;3-5,8,11-13,15,21,26H,6-7,9-10H2,1-2H3;4-5,7,10,13-14,16,21,26H,6,8-9,11-12H2,1-3H3;3-6,9,12-15,19,24H,7-8,10-11H2,1-2H3/b;;;17-5-,19-4-;.
What are the key properties of 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?
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 has a molecular weight of 2125.71 g/mol, XLogP of 20.38, 26 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157223912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).