7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline

C22H24N2O3S — CID 42618150

IUPAC7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline
SMILESCCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3S/c1-2-28(25,26)24-12-9-20(10-13-24)27-22-15-19-16-23-11-8-18(19)14-21(22)17-6-4-3-5-7-17/h3-8,11,14-16,20H,2,9-10,12-13H2,1H3
InChIKeyLXDUUNAXJVWSJS-UHFFFAOYSA-N
MW396.51 g/mol
LogP4.09
Rot. Bonds5

About 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline

7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline (PubChem CID 42618150) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline.

Molecular Properties

Compound Name7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline
PubChem CID42618150
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline
SMILESCCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIInChI=1S/C22H24N2O3S/c1-2-28(25,26)24-12-9-20(10-13-24)27-22-15-19-16-23-11-8-18(19)14-21(22)17-6-4-3-5-7-17/h3-8,11,14-16,20H,2,9-10,12-13H2,1H3
InChIKeyLXDUUNAXJVWSJS-UHFFFAOYSA-N
XLogP4.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
4-(7-Piperidin-4-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618140
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanesulfonamide
CID 42618141
[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618143
6-Phenyl-7-(piperidin-4-yloxy)isoquinoline
CID 42618144
4-[7-(1-Ethylsulfonylpiperidin-4-yl)oxyisoquinolin-6-yl]benzenesulfonamide
CID 42618151
6-Phenyl-7-piperidin-3-yloxyisoquinoline
CID 42618153
6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
4-(7-Piperidin-3-yloxyisoquinolin-6-yl)benzenesulfonamide
CID 42618155
4-[7-(Piperidin-3-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618156
4-[7-(Piperidin-4-ylmethoxy)isoquinolin-6-yl]benzenesulfonamide
CID 42618158

Frequently Asked Questions

What is the IUPAC name of 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline?
The IUPAC name of 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline (CID 42618150) is 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline.
What is the SMILES notation for 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline?
The canonical SMILES for 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline is CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1.
What is the InChIKey of 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline?
The InChIKey is LXDUUNAXJVWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-2-28(25,26)24-12-9-20(10-13-24)27-22-15-19-16-23-11-8-18(19)14-21(22)17-6-4-3-5-7-17/h3-8,11,14-16,20H,2,9-10,12-13H2,1H3.
What are the key properties of 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline?
7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline has a molecular weight of 396.51 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethylsulfonylpiperidin-4-yl)oxy-6-phenylisoquinoline is sourced from PubChem (CID 42618150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).