N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine

C21H27N5O2S — CID 59534895

IUPACN-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCCn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C21H27N5O2S/c1-3-8-25-15-18(13-23-25)17-11-16-4-7-22-14-20(16)21(12-17)24-19-5-9-26(10-6-19)29(2,27)28/h4,7,11-15,19,24H,3,5-6,8-10H2,1-2H3
InChIKeyKWUCXCCDOBGDES-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.34
Rot. Bonds6

About N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine

N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine (PubChem CID 59534895) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
PubChem CID59534895
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine
SMILESCCCn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1
InChIInChI=1S/C21H27N5O2S/c1-3-8-25-15-18(13-23-25)17-11-16-4-7-22-14-20(16)21(12-17)24-19-5-9-26(10-6-19)29(2,27)28/h4,7,11-15,19,24H,3,5-6,8-10H2,1-2H3
InChIKeyKWUCXCCDOBGDES-UHFFFAOYSA-N
XLogP3.34
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine (CID 59534895) is N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine is CCCn1cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)cn1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
The InChIKey is KWUCXCCDOBGDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-3-8-25-15-18(13-23-25)17-11-16-4-7-22-14-20(16)21(12-17)24-19-5-9-26(10-6-19)29(2,27)28/h4,7,11-15,19,24H,3,5-6,8-10H2,1-2H3.
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine?
N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine has a molecular weight of 413.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-4-yl)-6-(1-propylpyrazol-4-yl)isoquinolin-8-amine is sourced from PubChem (CID 59534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).