6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid

C17H25NO2 — CID 106713887

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-17(2,16(19)20)10-5-6-11-18-12-9-14-7-3-4-8-15(14)13-18/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,19,20)
InChIKeyHDTDABSCXFLCCX-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds6

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid (PubChem CID 106713887) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
PubChem CID106713887
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid
SMILESCC(C)(CCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-17(2,16(19)20)10-5-6-11-18-12-9-14-7-3-4-8-15(14)13-18/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,19,20)
InChIKeyHDTDABSCXFLCCX-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3,4-dihydro-1H-isoquinoline;dihydrobromide
CID 131883166
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-amino-2-methyl-6-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexanamide
CID 63152637
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoyl chloride
CID 39255656
2-amino-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-1-ol
CID 64811060
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-2-methylbutanoic acid
CID 62271000
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 109024556
2-[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]isoindole-1,3-dione
CID 71606440
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid (CID 106713887) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid is CC(C)(CCCCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid?
The InChIKey is HDTDABSCXFLCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,16(19)20)10-5-6-11-18-12-9-14-7-3-4-8-15(14)13-18/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,19,20).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylhexanoic acid is sourced from PubChem (CID 106713887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).