2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C14H17NO4 — CID 82579663

IUPAC2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)O)C1C
InChIInChI=1S/C14H17NO4/c1-9-12(14(17)18)10-5-3-4-6-11(10)13(16)15(9)7-8-19-2/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyZVGZPHDMCDXREH-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.35
Rot. Bonds4

About 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 82579663) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID82579663
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)O)C1C
InChIInChI=1S/C14H17NO4/c1-9-12(14(17)18)10-5-3-4-6-11(10)13(16)15(9)7-8-19-2/h3-6,9,12H,7-8H2,1-2H3,(H,17,18)
InChIKeyZVGZPHDMCDXREH-UHFFFAOYSA-N
XLogP1.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(furan-2-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 67367223
3-(3-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457475
2,3-dimethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579599
2-(2-methoxyethyl)-N-methyl-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 46113319
(3R,4R)-4-hydroxy-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 139206283
(3R,4S)-2-(2-methoxyethyl)-1-oxo-3-phenyl-N-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020434
(3R,4R)-2-(2-methoxyethyl)-N-(3-methoxypropyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020485
2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 110457512
(3R,4S)-2-(2-methoxyethyl)-N-(4-methylphenyl)-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020450
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
N-cyclohexyl-3-(4-fluorophenyl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 4076688

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 82579663) is 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is COCCN1C(=O)c2ccccc2C(C(=O)O)C1C.
What is the InChIKey of 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is ZVGZPHDMCDXREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-12(14(17)18)10-5-3-4-6-11(10)13(16)15(9)7-8-19-2/h3-6,9,12H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 82579663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).