3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid

C13H15NO4 — CID 123681021

IUPAC3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOC(=O)C1(C)Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(11(15)18-2)7-9-5-3-4-6-10(9)8-14(13)12(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyPBZQZYPNLWISIF-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.65
Rot. Bonds1

About 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid

3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid (PubChem CID 123681021) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
PubChem CID123681021
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid
SMILESCOC(=O)C1(C)Cc2ccccc2CN1C(=O)O
InChIInChI=1S/C13H15NO4/c1-13(11(15)18-2)7-9-5-3-4-6-10(9)8-14(13)12(16)17/h3-6H,7-8H2,1-2H3,(H,16,17)
InChIKeyPBZQZYPNLWISIF-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
CID 91056359
dimethyl (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine-2,5-dicarboxylate
CID 10494793
N-benzyl-3,3-dimethyl-1,4-dihydroisoquinoline-2-carboxamide
CID 110747314
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
methyl 2-(benzylamino)-1,3-dihydroindene-2-carboxylate
CID 60992152
dimethyl 2,5-dimethyl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dicarboxylate
CID 10615591
methyl 7-hydroxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 14546673
methyl 2-methoxy-3-oxo-1H-indene-2-carboxylate
CID 102173835
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307
dimethyl (2R,6R)-2,6-dimethyl-1-(1-phenylethoxy)piperidine-2,6-dicarboxylate
CID 101274504
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid (CID 123681021) is 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid is COC(=O)C1(C)Cc2ccccc2CN1C(=O)O.
What is the InChIKey of 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is PBZQZYPNLWISIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(11(15)18-2)7-9-5-3-4-6-10(9)8-14(13)12(16)17/h3-6H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid?
3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-3-methyl-1,4-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 123681021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).