methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate

C18H19NO5 — CID 2151944

IUPACmethyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
SMILESCCN1CCc2c(OCc3ccc(C(=O)OC)o3)cccc2C1=O
InChIInChI=1S/C18H19NO5/c1-3-19-10-9-13-14(17(19)20)5-4-6-15(13)23-11-12-7-8-16(24-12)18(21)22-2/h4-8H,3,9-11H2,1-2H3
InChIKeyMJDICXYHWGWCHI-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.66
Rot. Bonds5

About methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate

methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate (PubChem CID 2151944) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
PubChem CID2151944
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
SMILESCCN1CCc2c(OCc3ccc(C(=O)OC)o3)cccc2C1=O
InChIInChI=1S/C18H19NO5/c1-3-19-10-9-13-14(17(19)20)5-4-6-15(13)23-11-12-7-8-16(24-12)18(21)22-2/h4-8H,3,9-11H2,1-2H3
InChIKeyMJDICXYHWGWCHI-UHFFFAOYSA-N
XLogP2.66
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate (CID 2151944) is methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate is CCN1CCc2c(OCc3ccc(C(=O)OC)o3)cccc2C1=O.
What is the InChIKey of methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is MJDICXYHWGWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-19-10-9-13-14(17(19)20)5-4-6-15(13)23-11-12-7-8-16(24-12)18(21)22-2/h4-8H,3,9-11H2,1-2H3.
What are the key properties of methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-ethyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2151944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).