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

C23H26FN3O3S — CID 59534868

IUPACN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/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/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3
InChIKeyLONMMVNCIZUCDU-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.28
Rot. Bonds6

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

N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine (PubChem CID 59534868) 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-4-methoxyphenyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
PubChem CID59534868
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H26FN3O3S/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/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3
InChIKeyLONMMVNCIZUCDU-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-4-methoxyphenyl)isoquinolin-8-amine?
The IUPAC name of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine (CID 59534868) is N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(OC)c(F)c3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
The InChIKey is LONMMVNCIZUCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/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/h4-6,9,12-15,19,26H,3,7-8,10-11H2,1-2H3.
What are the key properties of N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine?
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-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-4-methoxyphenyl)isoquinolin-8-amine is sourced from PubChem (CID 59534868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).