2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C13H17NO3 — CID 83956831

IUPAC2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCN1CCc2cc(C(=O)O)c(OC)cc2C1
InChIInChI=1S/C13H17NO3/c1-3-14-5-4-9-6-11(13(15)16)12(17-2)7-10(9)8-14/h6-7H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyCOABKWWCKHBGTR-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.77
Rot. Bonds3

About 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 83956831) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID83956831
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCN1CCc2cc(C(=O)O)c(OC)cc2C1
InChIInChI=1S/C13H17NO3/c1-3-14-5-4-9-6-11(13(15)16)12(17-2)7-10(9)8-14/h6-7H,3-5,8H2,1-2H3,(H,15,16)
InChIKeyCOABKWWCKHBGTR-UHFFFAOYSA-N
XLogP1.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid with MolForge

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Related Compounds

6-methoxy-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 67783530
6-methoxy-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 146564820
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-2-ol
CID 60885340
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-ethyl-6,7,8-trimethoxy-3,4-dihydro-1H-isoquinoline
CID 110457114

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 83956831) is 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CCN1CCc2cc(C(=O)O)c(OC)cc2C1.
What is the InChIKey of 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is COABKWWCKHBGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-14-5-4-9-6-11(13(15)16)12(17-2)7-10(9)8-14/h6-7H,3-5,8H2,1-2H3,(H,15,16).
What are the key properties of 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 83956831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).