2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid

C17H29NO2 — CID 63066915

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCC2CCCCC2C1
InChIInChI=1S/C17H29NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h13-16H,1-12H2,(H,19,20)
InChIKeySOQXMIMGWAWQTC-UHFFFAOYSA-N
MW279.42 g/mol
LogP3.53
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid (PubChem CID 63066915) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
PubChem CID63066915
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCC2CCCCC2C1
InChIInChI=1S/C17H29NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h13-16H,1-12H2,(H,19,20)
InChIKeySOQXMIMGWAWQTC-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 63067084
2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)cyclopentane-1-carboxylic acid
CID 81206109
1-azabicyclo[4.2.0]octane-7-carboxylic acid
CID 82651829
1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 82653045
(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
2-[4-(dimethylamino)piperidin-1-yl]cycloheptane-1-carboxylic acid
CID 55146891
5-[(3-chlorocyclohexanecarbonyl)amino]-2-(3-cyclohexylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 140689777
2-(3-hydroxypiperidin-1-yl)cyclopentane-1-carboxylic acid
CID 83821308
2-(2-cyclopentylpyrrolidin-1-yl)cyclohexane-1-carboxylic acid
CID 63069545
2-(8-azaspiro[4.5]decan-8-yl)cycloheptane-1-carboxylic acid
CID 63161343
2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)cyclobutane-1-carboxylic acid
CID 80997151

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid (CID 63066915) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
The InChIKey is SOQXMIMGWAWQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c19-17(20)15-8-2-1-3-9-16(15)18-11-10-13-6-4-5-7-14(13)12-18/h13-16H,1-12H2,(H,19,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid has a molecular weight of 279.42 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63066915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).