methyl 6-methylisoquinoline-3-carboxylate

C12H11NO2 — CID 22243644

IUPACmethyl 6-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2cn1
InChIInChI=1S/C12H11NO2/c1-8-3-4-9-7-13-11(12(14)15-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyHEBPTLIHJXFUON-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.33
Rot. Bonds1

About methyl 6-methylisoquinoline-3-carboxylate

methyl 6-methylisoquinoline-3-carboxylate (PubChem CID 22243644) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 6-methylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-methylisoquinoline-3-carboxylate
PubChem CID22243644
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Namemethyl 6-methylisoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(C)ccc2cn1
InChIInChI=1S/C12H11NO2/c1-8-3-4-9-7-13-11(12(14)15-2)6-10(9)5-8/h3-7H,1-2H3
InChIKeyHEBPTLIHJXFUON-UHFFFAOYSA-N
XLogP2.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl isoquinoline-3,6-dicarboxylate
CID 155973058
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
methyl 7-hydroxyisoquinoline-3-carboxylate
CID 53419788
propan-2-yl 7-methylisoquinoline-3-carboxylate
CID 133054385
methyl 4-methylpyridine-2-carboxylate
CID 10920693
carbon dioxide;methyl 5-methylpyridine-2-carboxylate
CID 157165111
methyl 5-hydroxyisoquinoline-3-carboxylate
CID 131582448
ethyl 6-fluoroisoquinoline-3-carboxylate
CID 73012991
methyl 8-methoxyisoquinoline-3-carboxylate
CID 66940406
tert-butyl 6-bromoisoquinoline-3-carboxylate
CID 133059720
methyl 5-(4-methylphenoxy)pyridine-2-carboxylate
CID 59966219
methyl 5-bromopyridine-2-carboxylate
CID 7016458

Frequently Asked Questions

What is the IUPAC name of methyl 6-methylisoquinoline-3-carboxylate?
The IUPAC name of methyl 6-methylisoquinoline-3-carboxylate (CID 22243644) is methyl 6-methylisoquinoline-3-carboxylate.
What is the SMILES notation for methyl 6-methylisoquinoline-3-carboxylate?
The canonical SMILES for methyl 6-methylisoquinoline-3-carboxylate is COC(=O)c1cc2cc(C)ccc2cn1.
What is the InChIKey of methyl 6-methylisoquinoline-3-carboxylate?
The InChIKey is HEBPTLIHJXFUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-8-3-4-9-7-13-11(12(14)15-2)6-10(9)5-8/h3-7H,1-2H3.
What are the key properties of methyl 6-methylisoquinoline-3-carboxylate?
methyl 6-methylisoquinoline-3-carboxylate has a molecular weight of 201.22 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylisoquinoline-3-carboxylate is sourced from PubChem (CID 22243644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).