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

C17H25NO2 — CID 22662968

IUPAC7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid
SMILESCC(CCCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-14(17(19)20)7-3-2-6-11-18-12-10-15-8-4-5-9-16(15)13-18/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,19,20)
InChIKeyLVLAJFLKNJOZFS-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.33
Rot. Bonds7

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

7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid (PubChem CID 22662968) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid.

Molecular Properties

Compound Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid
PubChem CID22662968
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid
SMILESCC(CCCCCN1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C17H25NO2/c1-14(17(19)20)7-3-2-6-11-18-12-10-15-8-4-5-9-16(15)13-18/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,19,20)
InChIKeyLVLAJFLKNJOZFS-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid?
The IUPAC name of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid (CID 22662968) is 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid.
What is the SMILES notation for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid?
The canonical SMILES for 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid is CC(CCCCCN1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid?
The InChIKey is LVLAJFLKNJOZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-14(17(19)20)7-3-2-6-11-18-12-10-15-8-4-5-9-16(15)13-18/h4-5,8-9,14H,2-3,6-7,10-13H2,1H3,(H,19,20).
What are the key properties of 7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid?
7-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylheptanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.33, 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)-2-methylheptanoic acid is sourced from PubChem (CID 22662968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).