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

C21H26N2O6S — CID 135152206

IUPAC5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C[N+]3([O-])Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H26N2O6S/c1-30(26,27)22-8-6-16(7-9-22)14-29-21-15-28-19(10-20(21)24)13-23(25)11-17-4-2-3-5-18(17)12-23/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyBTYPJHBDFMGZFZ-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.22
Rot. Bonds6

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

5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one (PubChem CID 135152206) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one.

Molecular Properties

Compound Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
PubChem CID135152206
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one
SMILESCS(=O)(=O)N1CCC(COc2coc(C[N+]3([O-])Cc4ccccc4C3)cc2=O)CC1
InChIInChI=1S/C21H26N2O6S/c1-30(26,27)22-8-6-16(7-9-22)14-29-21-15-28-19(10-20(21)24)13-23(25)11-17-4-2-3-5-18(17)12-23/h2-5,10,15-16H,6-9,11-14H2,1H3
InChIKeyBTYPJHBDFMGZFZ-UHFFFAOYSA-N
XLogP2.22
TPSA99.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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
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
2-[(1R)-1-(1,1a,3,7b-tetrahydrocyclopropa[c]isoquinolin-2-yl)ethyl]-5-[(1-methylsulfonylpiperidin-4-yl)methoxy]pyran-4-one
CID 166850852
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865
5-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methoxy]-2-(spiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]-2-ylmethyl)pyran-4-one
CID 166850639
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[[5-(trifluoromethyl)isoindol-2-yl]methyl]pyran-4-one
CID 135152101
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
ethyl 2-[4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidin-1-yl]-2-oxoacetate
CID 135152214
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
5-[(4-acetylcyclohexyl)methoxy]-2-(1,3-dihydroisoindol-2-ylmethyl)pyran-4-one
CID 135151933

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one?
The IUPAC name of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one (CID 135152206) is 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one.
What is the SMILES notation for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one?
The canonical SMILES for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one is CS(=O)(=O)N1CCC(COc2coc(C[N+]3([O-])Cc4ccccc4C3)cc2=O)CC1.
What is the InChIKey of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one?
The InChIKey is BTYPJHBDFMGZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-30(26,27)22-8-6-16(7-9-22)14-29-21-15-28-19(10-20(21)24)13-23(25)11-17-4-2-3-5-18(17)12-23/h2-5,10,15-16H,6-9,11-14H2,1H3.
What are the key properties of 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one?
5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one has a molecular weight of 434.51 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylsulfonylpiperidin-4-yl)methoxy]-2-[(2-oxido-1,3-dihydroisoindol-2-ium-2-yl)methyl]pyran-4-one is sourced from PubChem (CID 135152206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).