ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate

C17H21NO5 — CID 10639329

IUPACethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C17H21NO5/c1-4-23-16(19)6-5-8-18-9-7-12-10-14(21-2)15(22-3)11-13(12)17(18)20/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPSUTYURXLHSYNC-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.36
Rot. Bonds7

About ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate

ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate (PubChem CID 10639329) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
PubChem CID10639329
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nameethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate
SMILESCCOC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C17H21NO5/c1-4-23-16(19)6-5-8-18-9-7-12-10-14(21-2)15(22-3)11-13(12)17(18)20/h7,9-11H,4-6,8H2,1-3H3
InChIKeyPSUTYURXLHSYNC-UHFFFAOYSA-N
XLogP2.36
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The IUPAC name of ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate (CID 10639329) is ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate.
What is the SMILES notation for ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The canonical SMILES for ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate is CCOC(=O)CCCn1ccc2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
The InChIKey is PSUTYURXLHSYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-4-23-16(19)6-5-8-18-9-7-12-10-14(21-2)15(22-3)11-13(12)17(18)20/h7,9-11H,4-6,8H2,1-3H3.
What are the key properties of ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate?
ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate has a molecular weight of 319.36 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6,7-dimethoxy-1-oxoisoquinolin-2-yl)butanoate is sourced from PubChem (CID 10639329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).