N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

C22H25N3O2S — CID 25009707

IUPACN-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESCS(=O)(=O)c1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28(26,27)20-9-7-17(8-10-20)15-25-13-3-5-19(16-25)24-22-6-2-4-18-14-23-12-11-21(18)22/h2,4,6-12,14,19,24H,3,5,13,15-16H2,1H3
InChIKeyXSYWGPNWBBDYPP-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.71
Rot. Bonds5

About N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine

N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (PubChem CID 25009707) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
PubChem CID25009707
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC NameN-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine
SMILESCS(=O)(=O)c1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1
InChIInChI=1S/C22H25N3O2S/c1-28(26,27)20-9-7-17(8-10-20)15-25-13-3-5-19(16-25)24-22-6-2-4-18-14-23-12-11-21(18)22/h2,4,6-12,14,19,24H,3,5,13,15-16H2,1H3
InChIKeyXSYWGPNWBBDYPP-UHFFFAOYSA-N
XLogP3.71
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The IUPAC name of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine (CID 25009707) is N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The canonical SMILES for N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is CS(=O)(=O)c1ccc(CN2CCCC(Nc3cccc4cnccc34)C2)cc1.
What is the InChIKey of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
The InChIKey is XSYWGPNWBBDYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-28(26,27)20-9-7-17(8-10-20)15-25-13-3-5-19(16-25)24-22-6-2-4-18-14-23-12-11-21(18)22/h2,4,6-12,14,19,24H,3,5,13,15-16H2,1H3.
What are the key properties of N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine?
N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine has a molecular weight of 395.53 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]isoquinolin-5-amine is sourced from PubChem (CID 25009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).