7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid

C17H25NO2 — CID 22662959

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
SMILESCC(CCCC(=O)O)CCN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO2/c1-14(5-4-8-17(19)20)9-11-18-12-10-15-6-2-3-7-16(15)13-18/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyZCJYXYWWESTNHV-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds7

About 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid

7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid (PubChem CID 22662959) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
PubChem CID22662959
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid
SMILESCC(CCCC(=O)O)CCN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO2/c1-14(5-4-8-17(19)20)9-11-18-12-10-15-6-2-3-7-16(15)13-18/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20)
InChIKeyZCJYXYWWESTNHV-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 142349412
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
2-(6-methylheptyl)-3,4-dihydro-1H-isoquinoline
CID 59001097
(2R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-2-amine
CID 93302066
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
4-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]pentanamide
CID 120564700
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanoic acid
CID 93107764
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid (CID 22662959) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid is CC(CCCC(=O)O)CCN1CCc2ccccc2C1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid?
The InChIKey is ZCJYXYWWESTNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(5-4-8-17(19)20)9-11-18-12-10-15-6-2-3-7-16(15)13-18/h2-3,6-7,14H,4-5,8-13H2,1H3,(H,19,20).
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylheptanoic acid is sourced from PubChem (CID 22662959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).