2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline

C118H126N14O16S5 — CID 159669781

IUPAC2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline
SMILESCCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(C(C)=O)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3cccc(CC#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccncc3)cc3ccncc23)CC1
InChIInChI=1S/C25H27N3O3S.2C24H25N3O3S.C24H26N2O4S.C21H23N3O3S/c1-2-32(29,30)28-14-10-23(11-15-28)31-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26;1-2-31(28,29)27-13-9-22(10-14-27)30-24-16-21(15-20-8-12-26-17-23(20)24)19-5-3-18(4-6-19)7-11-25;1-2-31(28,29)27-12-8-22(9-13-27)30-24-16-21(15-20-7-11-26-17-23(20)24)19-5-3-4-18(14-19)6-10-25;1-3-31(28,29)26-12-9-22(10-13-26)30-24-15-21(14-20-8-11-25-16-23(20)24)19-6-4-18(5-7-19)17(2)27;1-2-28(25,26)24-11-6-19(7-12-24)27-21-14-18(16-3-8-22-9-4-16)13-17-5-10-23-15-20(17)21/h5-9,13,16-18,23H,2-4,10-11,14-15H2,1H3;3-6,8,12,15-17,22H,2,7,9-10,13-14H2,1H3;3-5,7,11,14-17,22H,2,6,8-9,12-13H2,1H3;4-8,11,14-16,22H,3,9-10,12-13H2,1-2H3;3-5,8-10,13-15,19H,2,6-7,11-12H2,1H3
InChIKeyMTVVUITXSOFLDR-UHFFFAOYSA-N
MW2156.72 g/mol
LogP20.66
Rot. Bonds30

About 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline

2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline (PubChem CID 159669781) has the molecular formula C118H126N14O16S5 and a molecular weight of 2156.72 g/mol. Its IUPAC name is 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline.

Molecular Properties

Compound Name2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline
PubChem CID159669781
Molecular FormulaC118H126N14O16S5
Molecular Weight2156.72 g/mol
Exact Mass2154.81
IUPAC Name2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline
SMILESCCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(C(C)=O)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3cccc(CC#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccncc3)cc3ccncc23)CC1
InChIInChI=1S/C25H27N3O3S.2C24H25N3O3S.C24H26N2O4S.C21H23N3O3S/c1-2-32(29,30)28-14-10-23(11-15-28)31-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26;1-2-31(28,29)27-13-9-22(10-14-27)30-24-16-21(15-20-8-12-26-17-23(20)24)19-5-3-18(4-6-19)7-11-25;1-2-31(28,29)27-12-8-22(9-13-27)30-24-16-21(15-20-7-11-26-17-23(20)24)19-5-3-4-18(14-19)6-10-25;1-3-31(28,29)26-12-9-22(10-13-26)30-24-15-21(14-20-8-11-25-16-23(20)24)19-6-4-18(5-7-19)17(2)27;1-2-28(25,26)24-11-6-19(7-12-24)27-21-14-18(16-3-8-22-9-4-16)13-17-5-10-23-15-20(17)21/h5-9,13,16-18,23H,2-4,10-11,14-15H2,1H3;3-6,8,12,15-17,22H,2,7,9-10,13-14H2,1H3;3-5,7,11,14-17,22H,2,6,8-9,12-13H2,1H3;4-8,11,14-16,22H,3,9-10,12-13H2,1-2H3;3-5,8-10,13-15,19H,2,6-7,11-12H2,1H3
InChIKeyMTVVUITXSOFLDR-UHFFFAOYSA-N
XLogP20.66
TPSA398.83 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds30
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002156.72
LogP ≤ 520.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline?
The IUPAC name of 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline (CID 159669781) is 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline.
What is the SMILES notation for 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline?
The canonical SMILES for 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline is CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(C(C)=O)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3cccc(CC#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Oc2cc(-c3ccncc3)cc3ccncc23)CC1.
What is the InChIKey of 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline?
The InChIKey is MTVVUITXSOFLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.2C24H25N3O3S.C24H26N2O4S.C21H23N3O3S/c1-2-32(29,30)28-14-10-23(11-15-28)31-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26;1-2-31(28,29)27-13-9-22(10-14-27)30-24-16-21(15-20-8-12-26-17-23(20)24)19-5-3-18(4-6-19)7-11-25;1-2-31(28,29)27-12-8-22(9-13-27)30-24-16-21(15-20-7-11-26-17-23(20)24)19-5-3-4-18(14-19)6-10-25;1-3-31(28,29)26-12-9-22(10-13-26)30-24-15-21(14-20-8-11-25-16-23(20)24)19-6-4-18(5-7-19)17(2)27;1-2-28(25,26)24-11-6-19(7-12-24)27-21-14-18(16-3-8-22-9-4-16)13-17-5-10-23-15-20(17)21/h5-9,13,16-18,23H,2-4,10-11,14-15H2,1H3;3-6,8,12,15-17,22H,2,7,9-10,13-14H2,1H3;3-5,7,11,14-17,22H,2,6,8-9,12-13H2,1H3;4-8,11,14-16,22H,3,9-10,12-13H2,1-2H3;3-5,8-10,13-15,19H,2,6-7,11-12H2,1H3.
What are the key properties of 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline?
2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline has a molecular weight of 2156.72 g/mol, XLogP of 20.66, 30 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;2-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]acetonitrile;1-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]ethanone;3-[4-[8-(1-ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]phenyl]propanenitrile;8-(1-ethylsulfonylpiperidin-4-yl)oxy-6-pyridin-4-ylisoquinoline is sourced from PubChem (CID 159669781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).