N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine

C23H26FN3O3S — CID 59535144

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)cc(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/c1-3-31(28,29)27-8-5-20(6-9-27)26-23-13-17(10-16-4-7-25-15-22(16)23)18-11-19(24)14-21(12-18)30-2/h4,7,10-15,20,26H,3,5-6,8-9H2,1-2H3
InChIKeyWUGLZBXPATVDES-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.28
Rot. Bonds6

About N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine

N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine (PubChem CID 59535144) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine
PubChem CID59535144
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)cc(OC)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/c1-3-31(28,29)27-8-5-20(6-9-27)26-23-13-17(10-16-4-7-25-15-22(16)23)18-11-19(24)14-21(12-18)30-2/h4,7,10-15,20,26H,3,5-6,8-9H2,1-2H3
InChIKeyWUGLZBXPATVDES-UHFFFAOYSA-N
XLogP4.28
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine (CID 59535144) is N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)cc(OC)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine?
The InChIKey is WUGLZBXPATVDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-3-31(28,29)27-8-5-20(6-9-27)26-23-13-17(10-16-4-7-25-15-22(16)23)18-11-19(24)14-21(12-18)30-2/h4,7,10-15,20,26H,3,5-6,8-9H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine has a molecular weight of 443.54 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine is sourced from PubChem (CID 59535144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).