ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate

C15H17NO3 — CID 10978168

IUPACethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
SMILESCCOC(=O)c1c(C)cc2ccn(C)c(=O)c2c1C
InChIInChI=1S/C15H17NO3/c1-5-19-15(18)12-9(2)8-11-6-7-16(4)14(17)13(11)10(12)3/h6-8H,5H2,1-4H3
InChIKeyQDKHZJLDGNNMCZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.33
Rot. Bonds2

About ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate

ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate (PubChem CID 10978168) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
PubChem CID10978168
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
SMILESCCOC(=O)c1c(C)cc2ccn(C)c(=O)c2c1C
InChIInChI=1S/C15H17NO3/c1-5-19-15(18)12-9(2)8-11-6-7-16(4)14(17)13(11)10(12)3/h6-8H,5H2,1-4H3
InChIKeyQDKHZJLDGNNMCZ-UHFFFAOYSA-N
XLogP2.33
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 12797344
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diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 2,5,7-trimethyl-3-(4-nitrophenyl)-4-oxoquinazoline-6-carboxylate
CID 11211215
ethyl 2-(acetyloxymethyl)-3-(4-methoxyphenyl)-5,7-dimethyl-4-oxoquinazoline-6-carboxylate
CID 11453004
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 4-hydroxy-2-oxo-1-propylpyridine-3-carboxylate
CID 101491148
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277

Frequently Asked Questions

What is the IUPAC name of ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate (CID 10978168) is ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate is CCOC(=O)c1c(C)cc2ccn(C)c(=O)c2c1C.
What is the InChIKey of ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate?
The InChIKey is QDKHZJLDGNNMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-5-19-15(18)12-9(2)8-11-6-7-16(4)14(17)13(11)10(12)3/h6-8H,5H2,1-4H3.
What are the key properties of ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate?
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 10978168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).