1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

C27H37N3O6S — CID 24771854

IUPAC1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C27H37N3O6S/c1-20-15-24(35-3)16-21(2)26(20)37(33,34)30-12-5-4-8-23(30)18-36-19-25(31)29-13-9-27(32,10-14-29)22-7-6-11-28-17-22/h6-7,11,15-17,23,32H,4-5,8-10,12-14,18-19H2,1-3H3
InChIKeyAHJNFBNIFPJNBQ-UHFFFAOYSA-N
MW531.68 g/mol
LogP2.78
Rot. Bonds8

About 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone

1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (PubChem CID 24771854) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
PubChem CID24771854
Molecular FormulaC27H37N3O6S
Molecular Weight531.68 g/mol
Exact Mass531.24
IUPAC Name1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C27H37N3O6S/c1-20-15-24(35-3)16-21(2)26(20)37(33,34)30-12-5-4-8-23(30)18-36-19-25(31)29-13-9-27(32,10-14-29)22-7-6-11-28-17-22/h6-7,11,15-17,23,32H,4-5,8-10,12-14,18-19H2,1-3H3
InChIKeyAHJNFBNIFPJNBQ-UHFFFAOYSA-N
XLogP2.78
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]ethanone
CID 69323895
ethane;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-pyridin-3-yl-4-(2-pyrrolidin-1-ylethoxy)azepan-1-yl]ethanone
CID 143873746
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetic acid;2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]acetyl chloride
CID 160925171
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]methoxy]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 68804697
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-N-methyl-N-[(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)methyl]acetamide
CID 68632976
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
1-[4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 67454873
N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820078
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-N-(4-phenyl-4-pyrrolidin-1-ylcyclohexyl)acetamide
CID 68630368
1-[4-[(3-fluorophenyl)-(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 66703204

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The IUPAC name of 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone (CID 24771854) is 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone.
What is the SMILES notation for 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The canonical SMILES for 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is COc1cc(C)c(S(=O)(=O)N2CCCCC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1.
What is the InChIKey of 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
The InChIKey is AHJNFBNIFPJNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-20-15-24(35-3)16-21(2)26(20)37(33,34)30-12-5-4-8-23(30)18-36-19-25(31)29-13-9-27(32,10-14-29)22-7-6-11-28-17-22/h6-7,11,15-17,23,32H,4-5,8-10,12-14,18-19H2,1-3H3.
What are the key properties of 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone?
1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone has a molecular weight of 531.68 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone is sourced from PubChem (CID 24771854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).