methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate

C14H15NO3 — CID 170901635

IUPACmethyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
SMILESCCc1cn(C)c(=O)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H15NO3/c1-4-9-8-15(2)13(16)12-7-10(14(17)18-3)5-6-11(9)12/h5-8H,4H2,1-3H3
InChIKeyGBBVOUJUONTPGX-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate

methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate (PubChem CID 170901635) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
PubChem CID170901635
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate
SMILESCCc1cn(C)c(=O)c2cc(C(=O)OC)ccc12
InChIInChI=1S/C14H15NO3/c1-4-9-8-15(2)13(16)12-7-10(14(17)18-3)5-6-11(9)12/h5-8H,4H2,1-3H3
InChIKeyGBBVOUJUONTPGX-UHFFFAOYSA-N
XLogP1.89
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-7-fluoro-2-methylisoquinolin-1-one
CID 115063450
7-amino-4-ethyl-2-methylisoquinolin-1-one
CID 115063556
4-ethyl-6-methoxy-2-methylisoquinolin-1-one
CID 115063438
methyl 3-ethyl-1H-indole-6-carboxylate
CID 22627226
methyl 1,3-diethyl-2,4-dioxoquinazoline-6-carboxylate
CID 118658750
methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166836
ethane;methyl 3-ethyl-1,2-dimethylindole-6-carboxylate
CID 143166835
methyl 3-ethyl-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 714468
methyl 3-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]-1-methylindole-5-carboxylate
CID 19011120
methyl 5,8-diiodonaphthalene-2-carboxylate
CID 121007649
4-ethyl-5-hydroxy-2-methylisoquinolin-1-one
CID 115063411
methyl 4-ethyl-3-formylbenzoate
CID 91332052

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate?
The IUPAC name of methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate (CID 170901635) is methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate is CCc1cn(C)c(=O)c2cc(C(=O)OC)ccc12.
What is the InChIKey of methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate?
The InChIKey is GBBVOUJUONTPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-9-8-15(2)13(16)12-7-10(14(17)18-3)5-6-11(9)12/h5-8H,4H2,1-3H3.
What are the key properties of methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate?
methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate has a molecular weight of 245.28 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-methyl-1-oxoisoquinoline-7-carboxylate is sourced from PubChem (CID 170901635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).