2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

C13H17NO3 — CID 82279784

IUPAC2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCCOc1ccc2c(c1)CCN(CC(=O)O)C2
InChIInChI=1S/C13H17NO3/c1-2-17-12-4-3-11-8-14(9-13(15)16)6-5-10(11)7-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPCSXOOYAOSTIQE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.53
Rot. Bonds4

About 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid

2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (PubChem CID 82279784) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
PubChem CID82279784
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
SMILESCCOc1ccc2c(c1)CCN(CC(=O)O)C2
InChIInChI=1S/C13H17NO3/c1-2-17-12-4-3-11-8-14(9-13(15)16)6-5-10(11)7-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16)
InChIKeyPCSXOOYAOSTIQE-UHFFFAOYSA-N
XLogP1.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic 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-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
6-ethoxy-2-methyl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029133
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 111106106
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007
2-chloro-1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166403837
5-[(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120903904
6-ethoxy-2-[(3-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 120903906
2-(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)acetic acid
CID 84786847
1-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-propan-2-yloxypropan-2-ol
CID 110909734
2-[6-(6-methylpyridazin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;dihydrochloride
CID 66877716
2-(7-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxy-4-nitrophenyl)acetamide
CID 86868141

Frequently Asked Questions

What is the IUPAC name of 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid (CID 82279784) is 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is CCOc1ccc2c(c1)CCN(CC(=O)O)C2.
What is the InChIKey of 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
The InChIKey is PCSXOOYAOSTIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-12-4-3-11-8-14(9-13(15)16)6-5-10(11)7-12/h3-4,7H,2,5-6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid?
2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid is sourced from PubChem (CID 82279784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).