5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid

C16H10N2O4 — CID 167921982

IUPAC5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc3cnc(C(=O)O)cc23)cn1
InChIInChI=1S/C16H10N2O4/c19-15(20)13-5-4-10(8-17-13)11-3-1-2-9-7-18-14(16(21)22)6-12(9)11/h1-8H,(H,19,20)(H,21,22)
InChIKeyHXUNPENYTHGOFF-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.69
Rot. Bonds3

About 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid

5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid (PubChem CID 167921982) has the molecular formula C16H10N2O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid
PubChem CID167921982
Molecular FormulaC16H10N2O4
Molecular Weight294.27 g/mol
Exact Mass294.06
IUPAC Name5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccc3cnc(C(=O)O)cc23)cn1
InChIInChI=1S/C16H10N2O4/c19-15(20)13-5-4-10(8-17-13)11-3-1-2-9-7-18-14(16(21)22)6-12(9)11/h1-8H,(H,19,20)(H,21,22)
InChIKeyHXUNPENYTHGOFF-UHFFFAOYSA-N
XLogP2.69
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid?
The IUPAC name of 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid (CID 167921982) is 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid.
What is the SMILES notation for 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid?
The canonical SMILES for 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid is O=C(O)c1ccc(-c2cccc3cnc(C(=O)O)cc23)cn1.
What is the InChIKey of 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid?
The InChIKey is HXUNPENYTHGOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O4/c19-15(20)13-5-4-10(8-17-13)11-3-1-2-9-7-18-14(16(21)22)6-12(9)11/h1-8H,(H,19,20)(H,21,22).
What are the key properties of 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid?
5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid has a molecular weight of 294.27 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-carboxy-3-pyridinyl)isoquinoline-3-carboxylic acid is sourced from PubChem (CID 167921982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).