methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate

C21H22BrNO6 — CID 24651305

IUPACmethyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(Br)c1
InChIInChI=1S/C21H22BrNO6/c1-26-18-9-13-6-7-23(11-15(13)10-19(18)27-2)20(24)12-29-17-5-4-14(8-16(17)22)21(25)28-3/h4-5,8-10H,6-7,11-12H2,1-3H3
InChIKeyIJABFWZRVDRBIY-UHFFFAOYSA-N
MW464.31 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate

methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate (PubChem CID 24651305) has the molecular formula C21H22BrNO6 and a molecular weight of 464.31 g/mol. Its IUPAC name is methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
PubChem CID24651305
Molecular FormulaC21H22BrNO6
Molecular Weight464.31 g/mol
Exact Mass463.06
IUPAC Namemethyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(Br)c1
InChIInChI=1S/C21H22BrNO6/c1-26-18-9-13-6-7-23(11-15(13)10-19(18)27-2)20(24)12-29-17-5-4-14(8-16(17)22)21(25)28-3/h4-5,8-10H,6-7,11-12H2,1-3H3
InChIKeyIJABFWZRVDRBIY-UHFFFAOYSA-N
XLogP3.22
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate with MolForge

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Related Compounds

2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 2471343
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56506404
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
CID 71753419
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
methyl 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 55754615
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-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-dichlorobenzoate
CID 18776698
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The IUPAC name of methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate (CID 24651305) is methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N2CCc3cc(OC)c(OC)cc3C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
The InChIKey is IJABFWZRVDRBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO6/c1-26-18-9-13-6-7-23(11-15(13)10-19(18)27-2)20(24)12-29-17-5-4-14(8-16(17)22)21(25)28-3/h4-5,8-10H,6-7,11-12H2,1-3H3.
What are the key properties of methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate?
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate has a molecular weight of 464.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 24651305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).