ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate

C22H25NO7 — CID 14760663

IUPACethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(OC)c(OC)c1Oc1c(OC)ccc2c1C(=O)N(C)CC2
InChIInChI=1S/C22H25NO7/c1-6-29-22(25)14-8-10-16(27-4)20(28-5)18(14)30-19-15(26-3)9-7-13-11-12-23(2)21(24)17(13)19/h7-10H,6,11-12H2,1-5H3
InChIKeyLRJYAIRIBZOBSJ-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.31
Rot. Bonds7

About ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate

ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate (PubChem CID 14760663) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate.

Molecular Properties

Compound Nameethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate
PubChem CID14760663
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Nameethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate
SMILESCCOC(=O)c1ccc(OC)c(OC)c1Oc1c(OC)ccc2c1C(=O)N(C)CC2
InChIInChI=1S/C22H25NO7/c1-6-29-22(25)14-8-10-16(27-4)20(28-5)18(14)30-19-15(26-3)9-7-13-11-12-23(2)21(24)17(13)19/h7-10H,6,11-12H2,1-5H3
InChIKeyLRJYAIRIBZOBSJ-UHFFFAOYSA-N
XLogP3.31
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate?
The IUPAC name of ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate (CID 14760663) is ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate.
What is the SMILES notation for ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate?
The canonical SMILES for ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate is CCOC(=O)c1ccc(OC)c(OC)c1Oc1c(OC)ccc2c1C(=O)N(C)CC2.
What is the InChIKey of ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate?
The InChIKey is LRJYAIRIBZOBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-6-29-22(25)14-8-10-16(27-4)20(28-5)18(14)30-19-15(26-3)9-7-13-11-12-23(2)21(24)17(13)19/h7-10H,6,11-12H2,1-5H3.
What are the key properties of ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate?
ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate has a molecular weight of 415.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dimethoxy-2-[(7-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-8-yl)oxy]benzoate is sourced from PubChem (CID 14760663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).