6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

C22H24ClN3O3S — CID 59535182

IUPAC6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-29-22-4-3-15(12-20(22)23)17-11-16-5-8-24-14-19(16)21(13-17)25-18-6-9-26(10-7-18)30(2,27)28/h3-5,8,11-14,18,25H,6-7,9-10H2,1-2H3
InChIKeyUIHWQNQUWKNDNB-UHFFFAOYSA-N
MW445.97 g/mol
LogP4.40
Rot. Bonds5

About 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine

6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 59535182) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound Name6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
PubChem CID59535182
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine
SMILESCOc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1Cl
InChIInChI=1S/C22H24ClN3O3S/c1-29-22-4-3-15(12-20(22)23)17-11-16-5-8-24-14-19(16)21(13-17)25-18-6-9-26(10-7-18)30(2,27)28/h3-5,8,11-14,18,25H,6-7,9-10H2,1-2H3
InChIKeyUIHWQNQUWKNDNB-UHFFFAOYSA-N
XLogP4.40
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The IUPAC name of 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (CID 59535182) is 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
What is the SMILES notation for 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The canonical SMILES for 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is COc1ccc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cc1Cl.
What is the InChIKey of 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
The InChIKey is UIHWQNQUWKNDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-29-22-4-3-15(12-20(22)23)17-11-16-5-8-24-14-19(16)21(13-17)25-18-6-9-26(10-7-18)30(2,27)28/h3-5,8,11-14,18,25H,6-7,9-10H2,1-2H3.
What are the key properties of 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine?
6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine has a molecular weight of 445.97 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59535182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).