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

C42H50N4O10S2 — CID 159163372

IUPAC2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.CS(=O)(=O)N1CCC(COc2coc(Cn3cc4ccccc4c3)cc2=O)CC1
InChIInChI=1S/C21H26N2O5S.C21H24N2O5S/c2*1-29(25,26)23-8-6-16(7-9-23)14-28-21-15-27-19(10-20(21)24)13-22-11-17-4-2-3-5-18(17)12-22/h2-5,10,15-16H,6-9,11-14H2,1H3;2-5,10-12,15-16H,6-9,13-14H2,1H3
InChIKeyKKTTVHYPBLBLPM-UHFFFAOYSA-N
MW835.01 g/mol
LogP4.90
Rot. Bonds12

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

2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (PubChem CID 159163372) has the molecular formula C42H50N4O10S2 and a molecular weight of 835.01 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
PubChem CID159163372
Molecular FormulaC42H50N4O10S2
Molecular Weight835.01 g/mol
Exact Mass834.30
IUPAC Name2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.CS(=O)(=O)N1CCC(COc2coc(Cn3cc4ccccc4c3)cc2=O)CC1
InChIInChI=1S/C21H26N2O5S.C21H24N2O5S/c2*1-29(25,26)23-8-6-16(7-9-23)14-28-21-15-27-19(10-20(21)24)13-22-11-17-4-2-3-5-18(17)12-22/h2-5,10,15-16H,6-9,11-14H2,1H3;2-5,10-12,15-16H,6-9,13-14H2,1H3
InChIKeyKKTTVHYPBLBLPM-UHFFFAOYSA-N
XLogP4.90
TPSA161.81 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.01
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
CID 135152101
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carbaldehyde;hydrochloride
CID 175836802
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 135152201
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
CID 135152206
2-(isoindol-2-ylmethyl)-5-[(4-methyl-1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 135152376
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
CID 135152214
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933
2-[1-(1,3-dihydroisoindol-2-yl)-2,2,2-trifluoroethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 167524988
2-[(1R)-1-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 174074781
5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
CID 166850639

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The IUPAC name of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one (CID 159163372) is 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(CN3Cc4ccccc4C3)cc2=O)CC1.CS(=O)(=O)N1CCC(COc2coc(Cn3cc4ccccc4c3)cc2=O)CC1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
The InChIKey is KKTTVHYPBLBLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S.C21H24N2O5S/c2*1-29(25,26)23-8-6-16(7-9-23)14-28-21-15-27-19(10-20(21)24)13-22-11-17-4-2-3-5-18(17)12-22/h2-5,10,15-16H,6-9,11-14H2,1H3;2-5,10-12,15-16H,6-9,13-14H2,1H3.
What are the key properties of 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one?
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one has a molecular weight of 835.01 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one;2-(isoindol-2-ylmethyl)-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one is sourced from PubChem (CID 159163372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).