4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol

C114H126F2N20O14S6 — CID 159219841

IUPAC4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)c(F)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CNC(=O)CO)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)s3)cc3ccncc23)CC1
InChIInChI=1S/C25H30N4O4S.C23H25FN4O3S.C23H23FN4O2S.C22H23N5O2S.C21H25N3O3S2/c1-2-34(32,33)29-11-8-22(9-12-29)28-24-14-21(13-20-7-10-26-16-23(20)24)19-5-3-18(4-6-19)15-27-25(31)17-30;1-2-32(30,31)28-9-6-18(7-10-28)27-22-13-17(11-16-5-8-26-14-20(16)22)15-3-4-19(23(25)29)21(24)12-15;1-2-31(29,30)28-9-6-19(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)20-4-3-16(14-25)11-22(20)24;1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17;1-2-29(26,27)24-9-6-17(7-10-24)23-20-12-16(21-4-3-18(14-25)28-21)11-15-5-8-22-13-19(15)20/h3-7,10,13-14,16,22,28,30H,2,8-9,11-12,15,17H2,1H3,(H,27,31);3-5,8,11-14,18,27H,2,6-7,9-10H2,1H3,(H2,25,29);3-5,8,11-13,15,19,27H,2,6-7,9-10H2,1H3;3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3;3-5,8,11-13,17,23,25H,2,6-7,9-10,14H2,1H3
InChIKeyKRNUNDCRUWCQOF-UHFFFAOYSA-N
MW2230.79 g/mol
LogP17.32
Rot. Bonds30

About 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol (PubChem CID 159219841) has the molecular formula C114H126F2N20O14S6 and a molecular weight of 2230.79 g/mol. Its IUPAC name is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol
PubChem CID159219841
Molecular FormulaC114H126F2N20O14S6
Molecular Weight2230.79 g/mol
Exact Mass2228.81
IUPAC Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)c(F)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CNC(=O)CO)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)s3)cc3ccncc23)CC1
InChIInChI=1S/C25H30N4O4S.C23H25FN4O3S.C23H23FN4O2S.C22H23N5O2S.C21H25N3O3S2/c1-2-34(32,33)29-11-8-22(9-12-29)28-24-14-21(13-20-7-10-26-16-23(20)24)19-5-3-18(4-6-19)15-27-25(31)17-30;1-2-32(30,31)28-9-6-18(7-10-28)27-22-13-17(11-16-5-8-26-14-20(16)22)15-3-4-19(23(25)29)21(24)12-15;1-2-31(29,30)28-9-6-19(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)20-4-3-16(14-25)11-22(20)24;1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17;1-2-29(26,27)24-9-6-17(7-10-24)23-20-12-16(21-4-3-18(14-25)28-21)11-15-5-8-22-13-19(15)20/h3-7,10,13-14,16,22,28,30H,2,8-9,11-12,15,17H2,1H3,(H,27,31);3-5,8,11-14,18,27H,2,6-7,9-10H2,1H3,(H2,25,29);3-5,8,11-13,15,19,27H,2,6-7,9-10H2,1H3;3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3;3-5,8,11-13,17,23,25H,2,6-7,9-10,14H2,1H3
InChIKeyKRNUNDCRUWCQOF-UHFFFAOYSA-N
XLogP17.32
TPSA484.62 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms156
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002230.79
LogP ≤ 517.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol with MolForge

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Related Compounds

9-(1-benzothiophen-3-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one;1-[4-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;1-[4-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-2-one;N-(1-methylpiperidin-4-yl)-4-[4-(2-oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzamide;1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-9-pyridin-3-ylbenzo[h][1,6]naphthyridin-2-one
CID 159112638
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol;N-(1-ethylsulfonylpiperidin-4-yl)-6-(1H-indol-5-yl)isoquinolin-8-amine
CID 157717050
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;N-[3-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide;3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propan-1-ol
CID 159164559
3-N-butyl-5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]-3-N-methylbenzene-1,3-dicarboxamide;3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5-isoquinolin-5-yl-3-N-methylbenzene-1,3-dicarboxamide;3-N-butyl-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N-methyl-5-quinolin-5-ylbenzene-1,3-dicarboxamide;5-(2-cyanophenyl)-1-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 160344265
6-[3-(aminomethyl)phenyl]-N-(1-cyclopropylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-4-fluorobenzonitrile;[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol;3-[8-[[1-(4-isocyanopyridine-3-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methanol
CID 161579154
3-[8-[[1-(4-Cyanobenzoyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[8-[[1-(6-fluoropyridine-2-carbonyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-hydroxyacetyl)azetidin-3-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-[4-(hydroxymethyl)benzoyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 161979190

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol?
The IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol (CID 159219841) is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol.
What is the SMILES notation for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol?
The canonical SMILES for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3F)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)c(F)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CNC(=O)CO)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CO)s3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol?
The InChIKey is KRNUNDCRUWCQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.C23H25FN4O3S.C23H23FN4O2S.C22H23N5O2S.C21H25N3O3S2/c1-2-34(32,33)29-11-8-22(9-12-29)28-24-14-21(13-20-7-10-26-16-23(20)24)19-5-3-18(4-6-19)15-27-25(31)17-30;1-2-32(30,31)28-9-6-18(7-10-28)27-22-13-17(11-16-5-8-26-14-20(16)22)15-3-4-19(23(25)29)21(24)12-15;1-2-31(29,30)28-9-6-19(7-10-28)27-23-13-18(12-17-5-8-26-15-21(17)23)20-4-3-16(14-25)11-22(20)24;1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17;1-2-29(26,27)24-9-6-17(7-10-24)23-20-12-16(21-4-3-18(14-25)28-21)11-15-5-8-22-13-19(15)20/h3-7,10,13-14,16,22,28,30H,2,8-9,11-12,15,17H2,1H3,(H,27,31);3-5,8,11-14,18,27H,2,6-7,9-10H2,1H3,(H2,25,29);3-5,8,11-13,15,19,27H,2,6-7,9-10H2,1H3;3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3;3-5,8,11-13,17,23,25H,2,6-7,9-10,14H2,1H3.
What are the key properties of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol?
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol has a molecular weight of 2230.79 g/mol, XLogP of 17.32, 30 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-3-fluorobenzonitrile;N-[[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]methyl]-2-hydroxyacetamide;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;[5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 159219841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).