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

C23H23NO2 — CID 155883637

IUPAC4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1CCN(c1ccc3ccccc3c1)C2
InChIInChI=1S/C23H23NO2/c25-23(26)10-4-8-18-7-3-9-20-16-24(14-13-22(18)20)21-12-11-17-5-1-2-6-19(17)15-21/h1-3,5-7,9,11-12,15H,4,8,10,13-14,16H2,(H,25,26)
InChIKeyATHPUMZOPARQFZ-UHFFFAOYSA-N
MW345.44 g/mol
LogP4.81
Rot. Bonds5

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

4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid (PubChem CID 155883637) has the molecular formula C23H23NO2 and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid
PubChem CID155883637
Molecular FormulaC23H23NO2
Molecular Weight345.44 g/mol
Exact Mass345.17
IUPAC Name4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1CCN(c1ccc3ccccc3c1)C2
InChIInChI=1S/C23H23NO2/c25-23(26)10-4-8-18-7-3-9-20-16-24(14-13-22(18)20)21-12-11-17-5-1-2-6-19(17)15-21/h1-3,5-7,9,11-12,15H,4,8,10,13-14,16H2,(H,25,26)
InChIKeyATHPUMZOPARQFZ-UHFFFAOYSA-N
XLogP4.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid?
The IUPAC name of 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid (CID 155883637) is 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid.
What is the SMILES notation for 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid?
The canonical SMILES for 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid is O=C(O)CCCc1cccc2c1CCN(c1ccc3ccccc3c1)C2.
What is the InChIKey of 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid?
The InChIKey is ATHPUMZOPARQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO2/c25-23(26)10-4-8-18-7-3-9-20-16-24(14-13-22(18)20)21-12-11-17-5-1-2-6-19(17)15-21/h1-3,5-7,9,11-12,15H,4,8,10,13-14,16H2,(H,25,26).
What are the key properties of 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid?
4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid has a molecular weight of 345.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)butanoic acid is sourced from PubChem (CID 155883637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).