1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid

C16H12N2O3 — CID 1487898

IUPAC1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21)
InChIKeyOTNAIBHPYIMBOD-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.14
Rot. Bonds3

About 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid

1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid (PubChem CID 1487898) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid
PubChem CID1487898
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid
SMILESO=C(O)c1cn(Cc2cccnc2)c(=O)c2ccccc12
InChIInChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21)
InChIKeyOTNAIBHPYIMBOD-UHFFFAOYSA-N
XLogP2.14
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid (CID 1487898) is 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid is O=C(O)c1cn(Cc2cccnc2)c(=O)c2ccccc12.
What is the InChIKey of 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid?
The InChIKey is OTNAIBHPYIMBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-15-13-6-2-1-5-12(13)14(16(20)21)10-18(15)9-11-4-3-7-17-8-11/h1-8,10H,9H2,(H,20,21).
What are the key properties of 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid?
1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 1487898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).