1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline

C16H24N2O2S — CID 138053037

IUPAC1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline
SMILESCS(=O)(=O)C1CCN(Cc2nccc3c2CCCC3)CC1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)14-7-10-18(11-8-14)12-16-15-5-3-2-4-13(15)6-9-17-16/h6,9,14H,2-5,7-8,10-12H2,1H3
InChIKeyREGIGVBVYLDURK-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.97
Rot. Bonds3

About 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline

1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 138053037) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline
PubChem CID138053037
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline
SMILESCS(=O)(=O)C1CCN(Cc2nccc3c2CCCC3)CC1
InChIInChI=1S/C16H24N2O2S/c1-21(19,20)14-7-10-18(11-8-14)12-16-15-5-3-2-4-13(15)6-9-17-16/h6,9,14H,2-5,7-8,10-12H2,1H3
InChIKeyREGIGVBVYLDURK-UHFFFAOYSA-N
XLogP1.97
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline (CID 138053037) is 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline is CS(=O)(=O)C1CCN(Cc2nccc3c2CCCC3)CC1.
What is the InChIKey of 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is REGIGVBVYLDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-21(19,20)14-7-10-18(11-8-14)12-16-15-5-3-2-4-13(15)6-9-17-16/h6,9,14H,2-5,7-8,10-12H2,1H3.
What are the key properties of 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline?
1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 308.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfonylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 138053037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).