6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C23H27N3O4S — CID 59535135

IUPAC6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-29-22-5-4-16(14-23(22)30-2)18-12-17-6-9-24-15-20(17)21(13-18)25-19-7-10-26(11-8-19)31(3,27)28/h4-6,9,12-15,19,25H,7-8,10-11H2,1-3H3
InChIKeyYETJJSLCEHTIFD-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.75
Rot. Bonds6

About 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59535135) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59535135
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-29-22-5-4-16(14-23(22)30-2)18-12-17-6-9-24-15-20(17)21(13-18)25-19-7-10-26(11-8-19)31(3,27)28/h4-6,9,12-15,19,25H,7-8,10-11H2,1-3H3
InChIKeyYETJJSLCEHTIFD-UHFFFAOYSA-N
XLogP3.75
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59535135) is 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is COc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1OC.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is YETJJSLCEHTIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-29-22-5-4-16(14-23(22)30-2)18-12-17-6-9-24-15-20(17)21(13-18)25-19-7-10-26(11-8-19)31(3,27)28/h4-6,9,12-15,19,25H,7-8,10-11H2,1-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 441.55 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).