2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid

C17H23NO2 — CID 63067210

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23NO2/c1-12-6-7-15(17(19)20)16(10-12)18-9-8-13-4-2-3-5-14(13)11-18/h2-5,12,15-16H,6-11H2,1H3,(H,19,20)
InChIKeyWVAICDJPBTWKRU-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.93
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid (PubChem CID 63067210) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid
PubChem CID63067210
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(C(=O)O)C(N2CCc3ccccc3C2)C1
InChIInChI=1S/C17H23NO2/c1-12-6-7-15(17(19)20)16(10-12)18-9-8-13-4-2-3-5-14(13)11-18/h2-5,12,15-16H,6-11H2,1H3,(H,19,20)
InChIKeyWVAICDJPBTWKRU-UHFFFAOYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid (CID 63067210) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid is CC1CCC(C(=O)O)C(N2CCc3ccccc3C2)C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is WVAICDJPBTWKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-6-7-15(17(19)20)16(10-12)18-9-8-13-4-2-3-5-14(13)11-18/h2-5,12,15-16H,6-11H2,1H3,(H,19,20).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 63067210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).