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

C16H21NO2 — CID 102822721

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H21NO2/c18-16(19)13-6-3-7-15(10-13)17-9-8-12-4-1-2-5-14(12)11-17/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H,18,19)
InChIKeyKHPHOIKBDBBTTC-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.40
Rot. Bonds2

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

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid (PubChem CID 102822721) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
PubChem CID102822721
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid
SMILESO=C(O)c1cccc(N2CCC3CCCCC3C2)c1
InChIInChI=1S/C16H21NO2/c18-16(19)13-6-3-7-15(10-13)17-9-8-12-4-1-2-5-14(12)11-17/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H,18,19)
InChIKeyKHPHOIKBDBBTTC-UHFFFAOYSA-N
XLogP3.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)aniline
CID 43620189
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)pyridine-2-carboxylic acid
CID 43620518
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)benzoic acid
CID 84795415
3-(1,3-dihydroisoindol-2-yl)benzoic acid
CID 937745
3-[3-(trifluoromethyl)piperazin-1-yl]benzoic acid
CID 162786476
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
3-[(1-phenylpiperidin-4-yl)amino]benzoic acid
CID 164589789
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-pyridinyl]methanol
CID 61255838
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-chlorobenzaldehyde
CID 114067019

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid (CID 102822721) is 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid is O=C(O)c1cccc(N2CCC3CCCCC3C2)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid?
The InChIKey is KHPHOIKBDBBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(19)13-6-3-7-15(10-13)17-9-8-12-4-1-2-5-14(12)11-17/h3,6-7,10,12,14H,1-2,4-5,8-9,11H2,(H,18,19).
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid?
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid has a molecular weight of 259.35 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)benzoic acid is sourced from PubChem (CID 102822721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).