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

C17H23NO2 — CID 63067209

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCc2ccccc2C1
InChIInChI=1S/C17H23NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15-16H,1-3,8-12H2,(H,19,20)
InChIKeyPAPROKNBCAMJSR-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.08
Rot. Bonds2

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid (PubChem CID 63067209) 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)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
PubChem CID63067209
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCc2ccccc2C1
InChIInChI=1S/C17H23NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15-16H,1-3,8-12H2,(H,19,20)
InChIKeyPAPROKNBCAMJSR-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methylcyclohexane-1-carboxylic acid
CID 63067210
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 4688630
2-(1-oxo-3,4-dihydroisoquinolin-2-yl)cycloheptane-1-carboxylic acid
CID 83091156
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)cyclopentane-1-carboxylic acid
CID 55160402
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
2-(3,4-dihydro-2H-quinolin-1-yl)cyclopentane-1-carboxylic acid
CID 63068563
(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carboxylic acid
CID 7758382
1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 75987984
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
2-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)cycloheptane-1-carboxylic acid
CID 63530964
dicyclohexyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 2105503
2-(1,3-dihydroisoindole-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 64815389

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid (CID 63067209) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1N1CCc2ccccc2C1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The InChIKey is PAPROKNBCAMJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h4-7,15-16H,1-3,8-12H2,(H,19,20).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
2-(3,4-dihydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid has a molecular weight of 273.38 g/mol, XLogP of 3.08, 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)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).