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

C24H25N5O2S — CID 59534771

IUPACN-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(-n4cccn4)cc3)cc3ccncc23)CC1
InChIInChI=1S/C24H25N5O2S/c1-32(30,31)28-13-8-21(9-14-28)27-24-16-20(15-19-7-11-25-17-23(19)24)18-3-5-22(6-4-18)29-12-2-10-26-29/h2-7,10-12,15-17,21,27H,8-9,13-14H2,1H3
InChIKeyIUUCFSQVHHBMHU-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.92
Rot. Bonds5

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

N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine (PubChem CID 59534771) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine
PubChem CID59534771
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine
SMILESCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(-n4cccn4)cc3)cc3ccncc23)CC1
InChIInChI=1S/C24H25N5O2S/c1-32(30,31)28-13-8-21(9-14-28)27-24-16-20(15-19-7-11-25-17-23(19)24)18-3-5-22(6-4-18)29-12-2-10-26-29/h2-7,10-12,15-17,21,27H,8-9,13-14H2,1H3
InChIKeyIUUCFSQVHHBMHU-UHFFFAOYSA-N
XLogP3.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.92
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-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine?
The IUPAC name of N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine (CID 59534771) is N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine?
The canonical SMILES for N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine is CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(-n4cccn4)cc3)cc3ccncc23)CC1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine?
The InChIKey is IUUCFSQVHHBMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-32(30,31)28-13-8-21(9-14-28)27-24-16-20(15-19-7-11-25-17-23(19)24)18-3-5-22(6-4-18)29-12-2-10-26-29/h2-7,10-12,15-17,21,27H,8-9,13-14H2,1H3.
What are the key properties of N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine?
N-(1-methylsulfonylpiperidin-4-yl)-6-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine has a molecular weight of 447.56 g/mol, XLogP of 3.92, 5 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-(4-pyrazol-1-ylphenyl)isoquinolin-8-amine is sourced from PubChem (CID 59534771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).