methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate

C15H15NO5 — CID 11471783

IUPACmethyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate
SMILESCOC(=O)COc1c(C(=O)OC)ccc2cc(C)ncc12
InChIInChI=1S/C15H15NO5/c1-9-6-10-4-5-11(15(18)20-3)14(12(10)7-16-9)21-8-13(17)19-2/h4-7H,8H2,1-3H3
InChIKeyJVSSQBHMXNPNOD-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.88
Rot. Bonds4

About methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate

methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate (PubChem CID 11471783) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate
PubChem CID11471783
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Namemethyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate
SMILESCOC(=O)COc1c(C(=O)OC)ccc2cc(C)ncc12
InChIInChI=1S/C15H15NO5/c1-9-6-10-4-5-11(15(18)20-3)14(12(10)7-16-9)21-8-13(17)19-2/h4-7H,8H2,1-3H3
InChIKeyJVSSQBHMXNPNOD-UHFFFAOYSA-N
XLogP1.88
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate?
The IUPAC name of methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate (CID 11471783) is methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate?
The canonical SMILES for methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate is COC(=O)COc1c(C(=O)OC)ccc2cc(C)ncc12.
What is the InChIKey of methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate?
The InChIKey is JVSSQBHMXNPNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-9-6-10-4-5-11(15(18)20-3)14(12(10)7-16-9)21-8-13(17)19-2/h4-7H,8H2,1-3H3.
What are the key properties of methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate?
methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(2-methoxy-2-oxoethoxy)-3-methylisoquinoline-7-carboxylate is sourced from PubChem (CID 11471783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).