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

C18H25NO2 — CID 104559615

IUPAC2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C1CCCCCCC1)C2
InChIInChI=1S/C18H25NO2/c20-18(21)17-10-6-7-14-13-19(12-11-16(14)17)15-8-4-2-1-3-5-9-15/h6-7,10,15H,1-5,8-9,11-13H2,(H,20,21)
InChIKeyMTDFZPSJHAIIDU-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.86
Rot. Bonds2

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

2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104559615) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104559615
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C1CCCCCCC1)C2
InChIInChI=1S/C18H25NO2/c20-18(21)17-10-6-7-14-13-19(12-11-16(14)17)15-8-4-2-1-3-5-9-15/h6-7,10,15H,1-5,8-9,11-13H2,(H,20,21)
InChIKeyMTDFZPSJHAIIDU-UHFFFAOYSA-N
XLogP3.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-ethylcyclohexyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559519
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
2-pyrrolidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557729
2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104855979
2-[(2R)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104901455
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
2-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559474
2-(1-cyclopropylpropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 113426703
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
4-bromo-2-cyclohexyl-1,3-dihydroisoindole
CID 84738985

Frequently Asked Questions

What is the IUPAC name of 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104559615) is 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C1CCCCCCC1)C2.
What is the InChIKey of 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is MTDFZPSJHAIIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c20-18(21)17-10-6-7-14-13-19(12-11-16(14)17)15-8-4-2-1-3-5-9-15/h6-7,10,15H,1-5,8-9,11-13H2,(H,20,21).
What are the key properties of 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 287.40 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104559615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).