2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

C22H26N2O5S — CID 135152376

IUPAC2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC1(COc2coc(Cn3cc4ccccc4c3)cc2=O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C22H26N2O5S/c1-22(7-9-24(10-8-22)30(2,26)27)16-29-21-15-28-19(11-20(21)25)14-23-12-17-5-3-4-6-18(17)13-23/h3-6,11-13,15H,7-10,14,16H2,1-2H3
InChIKeyDQCUTIIPCMMYLH-UHFFFAOYSA-N
MW430.53 g/mol
LogP3.08
Rot. Bonds6

About 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one

2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 135152376) has the molecular formula C22H26N2O5S and a molecular weight of 430.53 g/mol. Its IUPAC name is 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID135152376
Molecular FormulaC22H26N2O5S
Molecular Weight430.53 g/mol
Exact Mass430.16
IUPAC Name2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCC1(COc2coc(Cn3cc4ccccc4c3)cc2=O)CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C22H26N2O5S/c1-22(7-9-24(10-8-22)30(2,26)27)16-29-21-15-28-19(11-20(21)25)14-23-12-17-5-3-4-6-18(17)13-23/h3-6,11-13,15H,7-10,14,16H2,1-2H3
InChIKeyDQCUTIIPCMMYLH-UHFFFAOYSA-N
XLogP3.08
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 135152376) is 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CC1(COc2coc(Cn3cc4ccccc4c3)cc2=O)CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is DQCUTIIPCMMYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5S/c1-22(7-9-24(10-8-22)30(2,26)27)16-29-21-15-28-19(11-20(21)25)14-23-12-17-5-3-4-6-18(17)13-23/h3-6,11-13,15H,7-10,14,16H2,1-2H3.
What are the key properties of 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 430.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 135152376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).