2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C13H15NO3 — CID 104557204

IUPAC2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C13H15NO3/c1-2-12(15)14-7-6-10-9(8-14)4-3-5-11(10)13(16)17/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyCWUKVUHLTWPCEL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds2

About 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104557204) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104557204
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESCCC(=O)N1CCc2c(cccc2C(=O)O)C1
InChIInChI=1S/C13H15NO3/c1-2-12(15)14-7-6-10-9(8-14)4-3-5-11(10)13(16)17/h3-5H,2,6-8H2,1H3,(H,16,17)
InChIKeyCWUKVUHLTWPCEL-UHFFFAOYSA-N
XLogP1.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557225
2-(2-butylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557666
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-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426560
2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559030
2-(4,4,4-trifluorobutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557683
2-(2-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 154746255
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558998
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-[(2R)-2-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 138036523

Frequently Asked Questions

What is the IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104557204) is 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is CCC(=O)N1CCc2c(cccc2C(=O)O)C1.
What is the InChIKey of 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is CWUKVUHLTWPCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-12(15)14-7-6-10-9(8-14)4-3-5-11(10)13(16)17/h3-5H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104557204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).