methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate

C15H21NO6S — CID 7063225

IUPACmethyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O
InChIInChI=1S/C15H21NO6S/c1-20-13-7-10-5-6-16(23(4,18)19)12(9-15(17)22-3)11(10)8-14(13)21-2/h7-8,12H,5-6,9H2,1-4H3/t12-/m0/s1
InChIKeyISNAZXQRXFYYDQ-LBPRGKRZSA-N
MW343.40 g/mol
LogP1.13
Rot. Bonds5

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

methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 7063225) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID7063225
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Namemethyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCOC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O
InChIInChI=1S/C15H21NO6S/c1-20-13-7-10-5-6-16(23(4,18)19)12(9-15(17)22-3)11(10)8-14(13)21-2/h7-8,12H,5-6,9H2,1-4H3/t12-/m0/s1
InChIKeyISNAZXQRXFYYDQ-LBPRGKRZSA-N
XLogP1.13
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
methyl 2-[2-(2,5-dimethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274604
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
methyl 2-[6,7-dimethoxy-2-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 46274612
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
methyl 2-[(1S)-2-(2,3-dihydro-1H-inden-5-ylsulfonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942462
methyl 2-[(1R)-2-(2-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220373
methyl 2-[(1S)-2-(2-bromophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942448
methyl 2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999002
methyl 2-[(1R)-2-(4-ethoxyphenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 29220387
methyl 2-[(1R)-2-[(1-acetyl-5-bromo-2,3-dihydroindol-6-yl)sulfonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 98211269
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-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The IUPAC name of methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 7063225) is methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O.
What is the InChIKey of methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is ISNAZXQRXFYYDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-20-13-7-10-5-6-16(23(4,18)19)12(9-15(17)22-3)11(10)8-14(13)21-2/h7-8,12H,5-6,9H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 343.40 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 7063225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).