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

C31H37N3O6S — CID 69323895

IUPAC1-(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
SMILESCOc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C31H37N3O6S/c1-22-15-28(39-3)16-23(2)30(22)41(37,38)34-19-25-8-5-4-7-24(25)17-27(34)20-40-21-29(35)33-13-10-31(36,11-14-33)26-9-6-12-32-18-26/h4-9,12,15-16,18,27,36H,10-11,13-14,17,19-21H2,1-3H3
InChIKeyNHVGNEAESWPYLB-UHFFFAOYSA-N
MW579.72 g/mol
LogP3.35
Rot. Bonds8

About 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

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 (PubChem CID 69323895) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID69323895
Molecular FormulaC31H37N3O6S
Molecular Weight579.72 g/mol
Exact Mass579.24
IUPAC Name1-(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
SMILESCOc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1
InChIInChI=1S/C31H37N3O6S/c1-22-15-28(39-3)16-23(2)30(22)41(37,38)34-19-25-8-5-4-7-24(25)17-27(34)20-40-21-29(35)33-13-10-31(36,11-14-33)26-9-6-12-32-18-26/h4-9,12,15-16,18,27,36H,10-11,13-14,17,19-21H2,1-3H3
InChIKeyNHVGNEAESWPYLB-UHFFFAOYSA-N
XLogP3.35
TPSA109.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]ethanone
CID 24771854
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
1-[9-(dimethylamino)-9-phenyl-3-azaspiro[5.5]undecan-3-yl]-2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]ethanone
CID 68591596
N-[5-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-5-oxopentyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820078
2-[[2-(4-methoxy-2,3,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]ethanone
CID 87407370
2-[[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]-1-(4-benzyl-4-hydroxypiperidin-1-yl)ethanone
CID 25008240
N-[2-[2-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 87783571
N-[[4-(4-cyclopropylpiperazin-1-yl)-1-[2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methoxy]acetyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 68629160
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone
CID 90720393
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[(2S)-4,4-difluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 91169489
N,N-bis[2-(diethylamino)ethyl]-2-[[2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]acetamide
CID 67455685

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C)c(S(=O)(=O)N2Cc3ccccc3CC2COCC(=O)N2CCC(O)(c3cccnc3)CC2)c(C)c1.
What is the InChIKey of 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?
The InChIKey is NHVGNEAESWPYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-22-15-28(39-3)16-23(2)30(22)41(37,38)34-19-25-8-5-4-7-24(25)17-27(34)20-40-21-29(35)33-13-10-31(36,11-14-33)26-9-6-12-32-18-26/h4-9,12,15-16,18,27,36H,10-11,13-14,17,19-21H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 579.72 g/mol, XLogP of 3.35, 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-[[2-(4-methoxy-2,6-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methoxy]ethanone is sourced from PubChem (CID 69323895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).