ethyl 3,6-dimethylisoquinoline-4-carboxylate

C14H15NO2 — CID 132578243

IUPACethyl 3,6-dimethylisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)ncc2ccc(C)cc12
InChIInChI=1S/C14H15NO2/c1-4-17-14(16)13-10(3)15-8-11-6-5-9(2)7-12(11)13/h5-8H,4H2,1-3H3
InChIKeyHVZXNOHSBBMSDN-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.03
Rot. Bonds2

About ethyl 3,6-dimethylisoquinoline-4-carboxylate

ethyl 3,6-dimethylisoquinoline-4-carboxylate (PubChem CID 132578243) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 3,6-dimethylisoquinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 3,6-dimethylisoquinoline-4-carboxylate
PubChem CID132578243
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl 3,6-dimethylisoquinoline-4-carboxylate
SMILESCCOC(=O)c1c(C)ncc2ccc(C)cc12
InChIInChI=1S/C14H15NO2/c1-4-17-14(16)13-10(3)15-8-11-6-5-9(2)7-12(11)13/h5-8H,4H2,1-3H3
InChIKeyHVZXNOHSBBMSDN-UHFFFAOYSA-N
XLogP3.03
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
ethyl 2,8-dimethyl-5-oxochromeno[3,4-c]pyridine-1-carboxylate
CID 10613929
diethyl 7-methylnaphthalene-1,3-dicarboxylate
CID 11323625
ethyl 2-amino-7-hydroxynaphthalene-1-carboxylate
CID 67856956
ethyl 2-amino-4-[(2,4-dimethylphenoxy)methyl]-6-methylpyrimidine-5-carboxylate
CID 54851778
diethyl 2-ethoxy-4,6-dimethylazulene-1,3-dicarboxylate
CID 141346791
ethyl 5-cyano-3-hydroxy-2-methylpyridine-4-carboxylate
CID 15599062
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
ethyl 3-(difluoromethyl)-5-fluoro-2-methylpyridine-4-carboxylate
CID 133105223
ethyl 3-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxylate
CID 71747575
ethyl 5-methyl-1,2-benzoxazole-3-carboxylate
CID 118564146
ethyl 3-but-3-enylisoquinoline-4-carboxylate
CID 102519874

Frequently Asked Questions

What is the IUPAC name of ethyl 3,6-dimethylisoquinoline-4-carboxylate?
The IUPAC name of ethyl 3,6-dimethylisoquinoline-4-carboxylate (CID 132578243) is ethyl 3,6-dimethylisoquinoline-4-carboxylate.
What is the SMILES notation for ethyl 3,6-dimethylisoquinoline-4-carboxylate?
The canonical SMILES for ethyl 3,6-dimethylisoquinoline-4-carboxylate is CCOC(=O)c1c(C)ncc2ccc(C)cc12.
What is the InChIKey of ethyl 3,6-dimethylisoquinoline-4-carboxylate?
The InChIKey is HVZXNOHSBBMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-4-17-14(16)13-10(3)15-8-11-6-5-9(2)7-12(11)13/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3,6-dimethylisoquinoline-4-carboxylate?
ethyl 3,6-dimethylisoquinoline-4-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6-dimethylisoquinoline-4-carboxylate is sourced from PubChem (CID 132578243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).