methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C22H27NO8S — CID 46274604

IUPACmethyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C22H27NO8S/c1-27-15-6-7-18(28-2)21(11-15)32(25,26)23-9-8-14-10-19(29-3)20(30-4)12-16(14)17(23)13-22(24)31-5/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeyMLKCCDYWENVIPQ-UHFFFAOYSA-N
MW465.52 g/mol
LogP2.57
Rot. Bonds8

About methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate

methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 46274604) has the molecular formula C22H27NO8S and a molecular weight of 465.52 g/mol. Its IUPAC name is methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID46274604
Molecular FormulaC22H27NO8S
Molecular Weight465.52 g/mol
Exact Mass465.15
IUPAC Namemethyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C22H27NO8S/c1-27-15-6-7-18(28-2)21(11-15)32(25,26)23-9-8-14-10-19(29-3)20(30-4)12-16(14)17(23)13-22(24)31-5/h6-7,10-12,17H,8-9,13H2,1-5H3
InChIKeyMLKCCDYWENVIPQ-UHFFFAOYSA-N
XLogP2.57
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705043
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[(1S)-6,7-diethoxy-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92705030
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
ethyl 2-[(1R)-2-(2,5-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92706150
methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 92906038

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 46274604) is methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)CC1c2cc(OC)c(OC)cc2CCN1S(=O)(=O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is MLKCCDYWENVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO8S/c1-27-15-6-7-18(28-2)21(11-15)32(25,26)23-9-8-14-10-19(29-3)20(30-4)12-16(14)17(23)13-22(24)31-5/h6-7,10-12,17H,8-9,13H2,1-5H3.
What are the key properties of methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 465.52 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 46274604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).