2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

C22H23NO7 — CID 56506404

IUPAC2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H23NO7/c1-27-18-10-14-8-9-23(12-15(14)11-19(18)28-2)20(24)13-30-22(26)17-7-5-4-6-16(17)21(25)29-3/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyWMRVXPHBPMHKCV-UHFFFAOYSA-N
MW413.43 g/mol
LogP2.23
Rot. Bonds6

About 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate

2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (PubChem CID 56506404) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
PubChem CID56506404
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OCC(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H23NO7/c1-27-18-10-14-8-9-23(12-15(14)11-19(18)28-2)20(24)13-30-22(26)17-7-5-4-6-16(17)21(25)29-3/h4-7,10-11H,8-9,12-13H2,1-3H3
InChIKeyWMRVXPHBPMHKCV-UHFFFAOYSA-N
XLogP2.23
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(thiophene-2-carbonyl)benzoate
CID 46608646
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531285
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229593
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 8581682
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,5-difluorobenzoate
CID 8807770
[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] 3,4-difluorobenzoate
CID 9490767
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9288989
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]-2-methoxybenzamide
CID 30045895

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate (CID 56506404) is 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OCC(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
The InChIKey is WMRVXPHBPMHKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-27-18-10-14-8-9-23(12-15(14)11-19(18)28-2)20(24)13-30-22(26)17-7-5-4-6-16(17)21(25)29-3/h4-7,10-11H,8-9,12-13H2,1-3H3.
What are the key properties of 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate?
2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate has a molecular weight of 413.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate is sourced from PubChem (CID 56506404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).