5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid

C23H19N3O8 — CID 66958613

IUPAC5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
SMILESCC(=O)OCc1ccc(C(=O)O)nc1-c1nc(-c2cccc(C(=O)O)n2)ccc1COC(C)=O
InChIInChI=1S/C23H19N3O8/c1-12(27)33-10-14-6-8-17(16-4-3-5-18(24-16)22(29)30)25-20(14)21-15(11-34-13(2)28)7-9-19(26-21)23(31)32/h3-9H,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyKPSMHPZOICYUEZ-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.73
Rot. Bonds8

About 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid

5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid (PubChem CID 66958613) has the molecular formula C23H19N3O8 and a molecular weight of 465.42 g/mol. Its IUPAC name is 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
PubChem CID66958613
Molecular FormulaC23H19N3O8
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Name5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid
SMILESCC(=O)OCc1ccc(C(=O)O)nc1-c1nc(-c2cccc(C(=O)O)n2)ccc1COC(C)=O
InChIInChI=1S/C23H19N3O8/c1-12(27)33-10-14-6-8-17(16-4-3-5-18(24-16)22(29)30)25-20(14)21-15(11-34-13(2)28)7-9-19(26-21)23(31)32/h3-9H,10-11H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyKPSMHPZOICYUEZ-UHFFFAOYSA-N
XLogP2.73
TPSA165.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid (CID 66958613) is 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid is CC(=O)OCc1ccc(C(=O)O)nc1-c1nc(-c2cccc(C(=O)O)n2)ccc1COC(C)=O.
What is the InChIKey of 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid?
The InChIKey is KPSMHPZOICYUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8/c1-12(27)33-10-14-6-8-17(16-4-3-5-18(24-16)22(29)30)25-20(14)21-15(11-34-13(2)28)7-9-19(26-21)23(31)32/h3-9H,10-11H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid?
5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid has a molecular weight of 465.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetyloxymethyl)-6-[3-(acetyloxymethyl)-6-(6-carboxy-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 66958613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).