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

C16H23NO2 — CID 22662972

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid
SMILESCC(CCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13(16(18)19)6-4-5-10-17-11-9-14-7-2-3-8-15(14)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19)
InChIKeyBCRAEAGYCPLGRE-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.94
Rot. Bonds6

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

6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid (PubChem CID 22662972) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid
PubChem CID22662972
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid
SMILESCC(CCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C16H23NO2/c1-13(16(18)19)6-4-5-10-17-11-9-14-7-2-3-8-15(14)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19)
InChIKeyBCRAEAGYCPLGRE-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid (CID 22662972) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid is CC(CCCCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid?
The InChIKey is BCRAEAGYCPLGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(16(18)19)6-4-5-10-17-11-9-14-7-2-3-8-15(14)12-17/h2-3,7-8,13H,4-6,9-12H2,1H3,(H,18,19).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylhexanoic acid has a molecular weight of 261.37 g/mol, XLogP of 2.94, 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-methylhexanoic acid is sourced from PubChem (CID 22662972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).