2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C23H30N2O5S — CID 135152258

IUPAC2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC1(C)c2ccccc2CN1Cc1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1
InChIInChI=1S/C23H30N2O5S/c1-23(2)20-7-5-4-6-18(20)13-24(23)14-19-12-21(26)22(16-29-19)30-15-17-8-10-25(11-9-17)31(3,27)28/h4-7,12,16-17H,8-11,13-15H2,1-3H3
InChIKeyHDZNWNMWXNCKSD-UHFFFAOYSA-N
MW446.57 g/mol
LogP2.94
Rot. Bonds6

About 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135152258) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135152258
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC1(C)c2ccccc2CN1Cc1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1
InChIInChI=1S/C23H30N2O5S/c1-23(2)20-7-5-4-6-18(20)13-24(23)14-19-12-21(26)22(16-29-19)30-15-17-8-10-25(11-9-17)31(3,27)28/h4-7,12,16-17H,8-11,13-15H2,1-3H3
InChIKeyHDZNWNMWXNCKSD-UHFFFAOYSA-N
XLogP2.94
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 135152258) is 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CC1(C)c2ccccc2CN1Cc1cc(=O)c(OCC2CCN(S(C)(=O)=O)CC2)co1.
What is the InChIKey of 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is HDZNWNMWXNCKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-23(2)20-7-5-4-6-18(20)13-24(23)14-19-12-21(26)22(16-29-19)30-15-17-8-10-25(11-9-17)31(3,27)28/h4-7,12,16-17H,8-11,13-15H2,1-3H3.
What are the key properties of 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 446.57 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-dimethyl-1H-isoindol-2-yl)methyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135152258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).