5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid

C15H14N2O3 — CID 59463813

IUPAC5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C15H14N2O3/c18-14-12-4-2-1-3-11(12)13(8-17-14)9-5-10(15(19)20)7-16-6-9/h5-8H,1-4H2,(H,17,18)(H,19,20)
InChIKeyZZFIBWVCAQUZLF-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.01
Rot. Bonds2

About 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid

5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid (PubChem CID 59463813) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid
PubChem CID59463813
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1
InChIInChI=1S/C15H14N2O3/c18-14-12-4-2-1-3-11(12)13(8-17-14)9-5-10(15(19)20)7-16-6-9/h5-8H,1-4H2,(H,17,18)(H,19,20)
InChIKeyZZFIBWVCAQUZLF-UHFFFAOYSA-N
XLogP2.01
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid (CID 59463813) is 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2c[nH]c(=O)c3c2CCCC3)c1.
What is the InChIKey of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid?
The InChIKey is ZZFIBWVCAQUZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c18-14-12-4-2-1-3-11(12)13(8-17-14)9-5-10(15(19)20)7-16-6-9/h5-8H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid?
5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid has a molecular weight of 270.29 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 59463813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).