2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H19NO4 — CID 154746255

IUPAC2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOC(C)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-3-20-10(2)14(17)16-8-7-12-11(9-16)5-4-6-13(12)15(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyYIDTXYFDPQGGTC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.69
Rot. Bonds4

About 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 154746255) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID154746255
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCOC(C)C(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C15H19NO4/c1-3-20-10(2)14(17)16-8-7-12-11(9-16)5-4-6-13(12)15(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19)
InChIKeyYIDTXYFDPQGGTC-UHFFFAOYSA-N
XLogP1.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-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

2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-(3-amino-2-methoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 106113689
2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(2-cyclopropyl-2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746258
2-(but-3-yn-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 114418454
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
2-[2-cyanoethyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559249
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 154746255) is 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCOC(C)C(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is YIDTXYFDPQGGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-20-10(2)14(17)16-8-7-12-11(9-16)5-4-6-13(12)15(18)19/h4-6,10H,3,7-9H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 154746255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).