5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride

C21H23ClN2O3S — CID 162307279

IUPAC5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride
SMILESCS(=O)(=O)c1cccc(-c2c(OC3CCNCC3)ccc3cnccc23)c1.Cl
InChIInChI=1S/C21H22N2O3S.ClH/c1-27(24,25)18-4-2-3-15(13-18)21-19-9-12-23-14-16(19)5-6-20(21)26-17-7-10-22-11-8-17;/h2-6,9,12-14,17,22H,7-8,10-11H2,1H3;1H
InChIKeyGWHXLKXHFARFTJ-UHFFFAOYSA-N
MW418.95 g/mol
LogP3.86
Rot. Bonds4

About 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride

5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride (PubChem CID 162307279) has the molecular formula C21H23ClN2O3S and a molecular weight of 418.95 g/mol. Its IUPAC name is 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride.

Molecular Properties

Compound Name5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride
PubChem CID162307279
Molecular FormulaC21H23ClN2O3S
Molecular Weight418.95 g/mol
Exact Mass418.11
IUPAC Name5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride
SMILESCS(=O)(=O)c1cccc(-c2c(OC3CCNCC3)ccc3cnccc23)c1.Cl
InChIInChI=1S/C21H22N2O3S.ClH/c1-27(24,25)18-4-2-3-15(13-18)21-19-9-12-23-14-16(19)5-6-20(21)26-17-7-10-22-11-8-17;/h2-6,9,12-14,17,22H,7-8,10-11H2,1H3;1H
InChIKeyGWHXLKXHFARFTJ-UHFFFAOYSA-N
XLogP3.86
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride?
The IUPAC name of 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride (CID 162307279) is 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride.
What is the SMILES notation for 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride?
The canonical SMILES for 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride is CS(=O)(=O)c1cccc(-c2c(OC3CCNCC3)ccc3cnccc23)c1.Cl.
What is the InChIKey of 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride?
The InChIKey is GWHXLKXHFARFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S.ClH/c1-27(24,25)18-4-2-3-15(13-18)21-19-9-12-23-14-16(19)5-6-20(21)26-17-7-10-22-11-8-17;/h2-6,9,12-14,17,22H,7-8,10-11H2,1H3;1H.
What are the key properties of 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride?
5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride has a molecular weight of 418.95 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylsulfonylphenyl)-6-piperidin-4-yloxyisoquinoline;hydrochloride is sourced from PubChem (CID 162307279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).