2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C22H28N2O5S — CID 153283473

IUPAC2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C1
InChIInChI=1S/C22H28N2O5S/c1-16(23-12-18-5-3-4-6-19(18)13-23)21-11-20(25)22(15-29-21)28-14-17-7-9-24(10-8-17)30(2,26)27/h3-6,11,15-17H,7-10,12-14H2,1-2H3
InChIKeyLYERSVLJQAMLIO-UHFFFAOYSA-N
MW432.54 g/mol
LogP2.77
Rot. Bonds6

About 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 153283473) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID153283473
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C1
InChIInChI=1S/C22H28N2O5S/c1-16(23-12-18-5-3-4-6-19(18)13-23)21-11-20(25)22(15-29-21)28-14-17-7-9-24(10-8-17)30(2,26)27/h3-6,11,15-17H,7-10,12-14H2,1-2H3
InChIKeyLYERSVLJQAMLIO-UHFFFAOYSA-N
XLogP2.77
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 ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 153283473) is 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CC(c1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1)N1Cc2ccccc2C1.
What is the InChIKey of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is LYERSVLJQAMLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-16(23-12-18-5-3-4-6-19(18)13-23)21-11-20(25)22(15-29-21)28-14-17-7-9-24(10-8-17)30(2,26)27/h3-6,11,15-17H,7-10,12-14H2,1-2H3.
What are the key properties of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 432.54 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 153283473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).