6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid

C16H14N2O3 — CID 106903727

IUPAC6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCc3ccccc3C2=O)n1
InChIInChI=1S/C16H14N2O3/c19-15-13-6-2-1-4-11(13)8-9-18(15)10-12-5-3-7-14(17-12)16(20)21/h1-7H,8-10H2,(H,20,21)
InChIKeyBOZJBSSMYWNDJC-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.98
Rot. Bonds3

About 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid

6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 106903727) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid
PubChem CID106903727
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(CN2CCc3ccccc3C2=O)n1
InChIInChI=1S/C16H14N2O3/c19-15-13-6-2-1-4-11(13)8-9-18(15)10-12-5-3-7-14(17-12)16(20)21/h1-7H,8-10H2,(H,20,21)
InChIKeyBOZJBSSMYWNDJC-UHFFFAOYSA-N
XLogP1.98
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid (CID 106903727) is 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCc3ccccc3C2=O)n1.
What is the InChIKey of 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is BOZJBSSMYWNDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-15-13-6-2-1-4-11(13)8-9-18(15)10-12-5-3-7-14(17-12)16(20)21/h1-7H,8-10H2,(H,20,21).
What are the key properties of 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid?
6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-oxo-3,4-dihydroisoquinolin-2-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 106903727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).