2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C22H28N2O5S — CID 135151946

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3CCc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C22H28N2O5S/c1-30(26,27)24-10-6-17(7-11-24)15-29-22-16-28-20(12-21(22)25)14-23-9-8-18-4-2-3-5-19(18)13-23/h2-5,12,16-17H,6-11,13-15H2,1H3
InChIKeyNFZMTJNLMODXEQ-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.25
Rot. Bonds6

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135151946) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135151946
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3CCc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C22H28N2O5S/c1-30(26,27)24-10-6-17(7-11-24)15-29-22-16-28-20(12-21(22)25)14-23-9-8-18-4-2-3-5-19(18)13-23/h2-5,12,16-17H,6-11,13-15H2,1H3
InChIKeyNFZMTJNLMODXEQ-UHFFFAOYSA-N
XLogP2.25
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 135151946) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3CCc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is NFZMTJNLMODXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-30(26,27)24-10-6-17(7-11-24)15-29-22-16-28-20(12-21(22)25)14-23-9-8-18-4-2-3-5-19(18)13-23/h2-5,12,16-17H,6-11,13-15H2,1H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 432.54 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135151946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).