5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one

C19H21NO6 — CID 71753419

IUPAC5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1coc(C)cc1=O)CC2
InChIInChI=1S/C19H21NO6/c1-12-6-15(21)18(10-25-12)26-11-19(22)20-5-4-13-7-16(23-2)17(24-3)8-14(13)9-20/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyOWGBRFPFKCEXPH-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.93
Rot. Bonds5

About 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one

5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one (PubChem CID 71753419) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one.

Molecular Properties

Compound Name5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
PubChem CID71753419
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1coc(C)cc1=O)CC2
InChIInChI=1S/C19H21NO6/c1-12-6-15(21)18(10-25-12)26-11-19(22)20-5-4-13-7-16(23-2)17(24-3)8-14(13)9-20/h6-8,10H,4-5,9,11H2,1-3H3
InChIKeyOWGBRFPFKCEXPH-UHFFFAOYSA-N
XLogP1.93
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 51323220
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
CID 51052315
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 2471343
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
6-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 38447579
2-methyl-5-[2-oxo-2-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)ethoxy]pyran-4-one
CID 125433654
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The IUPAC name of 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one (CID 71753419) is 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one.
What is the SMILES notation for 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The canonical SMILES for 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one is COc1cc2c(cc1OC)CN(C(=O)COc1coc(C)cc1=O)CC2.
What is the InChIKey of 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one?
The InChIKey is OWGBRFPFKCEXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-12-6-15(21)18(10-25-12)26-11-19(22)20-5-4-13-7-16(23-2)17(24-3)8-14(13)9-20/h6-8,10H,4-5,9,11H2,1-3H3.
What are the key properties of 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one?
5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one has a molecular weight of 359.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one is sourced from PubChem (CID 71753419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).