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

C16H23NO2 — CID 22662967

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c18-16(19)9-3-1-2-6-11-17-12-10-14-7-4-5-8-15(14)13-17/h4-5,7-8H,1-3,6,9-13H2,(H,18,19)
InChIKeyHIXJGXSNIJZKFS-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.08
Rot. Bonds7

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

7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid (PubChem CID 22662967) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid
PubChem CID22662967
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid
SMILESO=C(O)CCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C16H23NO2/c18-16(19)9-3-1-2-6-11-17-12-10-14-7-4-5-8-15(14)13-17/h4-5,7-8H,1-3,6,9-13H2,(H,18,19)
InChIKeyHIXJGXSNIJZKFS-UHFFFAOYSA-N
XLogP3.08
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.08
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 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid (CID 22662967) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid is O=C(O)CCCCCCN1CCc2ccccc2C1.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid?
The InChIKey is HIXJGXSNIJZKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-16(19)9-3-1-2-6-11-17-12-10-14-7-4-5-8-15(14)13-17/h4-5,7-8H,1-3,6,9-13H2,(H,18,19).
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid?
7-(3,4-dihydro-1H-isoquinolin-2-yl)heptanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.08, 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)heptanoic acid is sourced from PubChem (CID 22662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).