8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid

C17H25NO2 — CID 22662969

IUPAC8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO2/c19-17(20)10-4-2-1-3-7-12-18-13-11-15-8-5-6-9-16(15)14-18/h5-6,8-9H,1-4,7,10-14H2,(H,19,20)
InChIKeyPICBEBFDVVGJTH-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.47
Rot. Bonds8

About 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid

8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid (PubChem CID 22662969) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid.

Molecular Properties

Compound Name8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
PubChem CID22662969
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
SMILESO=C(O)CCCCCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H25NO2/c19-17(20)10-4-2-1-3-7-12-18-13-11-15-8-5-6-9-16(15)14-18/h5-6,8-9H,1-4,7,10-14H2,(H,19,20)
InChIKeyPICBEBFDVVGJTH-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.47
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 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?
The IUPAC name of 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid (CID 22662969) is 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid.
What is the SMILES notation for 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?
The canonical SMILES for 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid is O=C(O)CCCCCCCN1CCc2ccccc2C1.
What is the InChIKey of 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?
The InChIKey is PICBEBFDVVGJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c19-17(20)10-4-2-1-3-7-12-18-13-11-15-8-5-6-9-16(15)14-18/h5-6,8-9H,1-4,7,10-14H2,(H,19,20).
What are the key properties of 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid?
8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid is sourced from PubChem (CID 22662969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).