4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C12H15NO2 — CID 143581340

IUPAC4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCC1CN(C(=O)O)Cc2ccccc21
InChIInChI=1S/C12H15NO2/c1-2-9-7-13(12(14)15)8-10-5-3-4-6-11(9)10/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyCHILMCMZUACSTL-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.67
Rot. Bonds1

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

4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 143581340) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID143581340
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESCCC1CN(C(=O)O)Cc2ccccc21
InChIInChI=1S/C12H15NO2/c1-2-9-7-13(12(14)15)8-10-5-3-4-6-11(9)10/h3-6,9H,2,7-8H2,1H3,(H,14,15)
InChIKeyCHILMCMZUACSTL-UHFFFAOYSA-N
XLogP2.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
2,4-diethyl-3,4-dihydro-1H-isoquinoline
CID 56971515
1-[(4S)-4-amino-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96749190
1-(4-propyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 123574710
(2R)-2-[(4R)-4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanol
CID 11150225
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
(2R)-2-ethyl-3,5-dihydro-2H-benzo[i][1,4]benzoxazepine-4-carboxylic acid
CID 155346046
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-[4-(diethylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120689239
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260962

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 143581340) is 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CCC1CN(C(=O)O)Cc2ccccc21.
What is the InChIKey of 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is CHILMCMZUACSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-9-7-13(12(14)15)8-10-5-3-4-6-11(9)10/h3-6,9H,2,7-8H2,1H3,(H,14,15).
What are the key properties of 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 205.26 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 143581340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).