7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

C14H19NO3 — CID 83956299

IUPAC7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCOc1cc2c(cc1C(=O)O)CC(C)N(C)C2
InChIInChI=1S/C14H19NO3/c1-4-18-13-7-11-8-15(3)9(2)5-10(11)6-12(13)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyIQNNJUNCFZGKNJ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.16
Rot. Bonds3

About 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid

7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (PubChem CID 83956299) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
PubChem CID83956299
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
SMILESCCOc1cc2c(cc1C(=O)O)CC(C)N(C)C2
InChIInChI=1S/C14H19NO3/c1-4-18-13-7-11-8-15(3)9(2)5-10(11)6-12(13)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyIQNNJUNCFZGKNJ-UHFFFAOYSA-N
XLogP2.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methyl]ethanamine
CID 83956346
ethyl 7-ethoxy-3-methyl-6-(methylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 83957294
1-(7-ethoxy-2-ethyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-yl)-N,N-dimethylmethanamine
CID 112721484
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
[(3R)-2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl] methyl carbonate
CID 69045444
7-ethoxy-3-methyl-6-(piperidin-1-ylmethyl)-2-propyl-3,4-dihydro-1H-isoquinoline
CID 112721505
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-carboxylate
CID 7874317
4-(6,7-diethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylpyrrolidin-2-one
CID 75460865
4-ethoxy-6-methylpyridine-3-carboxylic acid
CID 81230098
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The IUPAC name of 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid (CID 83956299) is 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid.
What is the SMILES notation for 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The canonical SMILES for 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is CCOc1cc2c(cc1C(=O)O)CC(C)N(C)C2.
What is the InChIKey of 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
The InChIKey is IQNNJUNCFZGKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-18-13-7-11-8-15(3)9(2)5-10(11)6-12(13)14(16)17/h6-7,9H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid?
7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxylic acid is sourced from PubChem (CID 83956299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).