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

C14H19NO2 — CID 28972390

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c16-14(17)7-3-4-9-15-10-8-12-5-1-2-6-13(12)11-15/h1-2,5-6H,3-4,7-11H2,(H,16,17)
InChIKeyLUAHUZWBBAMDMA-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.30
Rot. Bonds5

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

5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid (PubChem CID 28972390) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid
PubChem CID28972390
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid
SMILESO=C(O)CCCCN1CCc2ccccc2C1
InChIInChI=1S/C14H19NO2/c16-14(17)7-3-4-9-15-10-8-12-5-1-2-6-13(12)11-15/h1-2,5-6H,3-4,7-11H2,(H,16,17)
InChIKeyLUAHUZWBBAMDMA-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.30
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 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid (CID 28972390) is 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid is O=C(O)CCCCN1CCc2ccccc2C1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid?
The InChIKey is LUAHUZWBBAMDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-14(17)7-3-4-9-15-10-8-12-5-1-2-6-13(12)11-15/h1-2,5-6H,3-4,7-11H2,(H,16,17).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid?
5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 28972390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).