acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate

C23H19N3O8 — CID 66605415

IUPACacetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc(-c2cccc(-c3cccc(C(=O)OCOC(C)=O)n3)n2)n1
InChIInChI=1S/C23H19N3O8/c1-14(27)31-12-33-22(29)20-10-4-8-18(25-20)16-6-3-7-17(24-16)19-9-5-11-21(26-19)23(30)34-13-32-15(2)28/h3-11H,12-13H2,1-2H3
InChIKeyGMJBAHLTANSGDM-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.56
Rot. Bonds8

About acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate

acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate (PubChem CID 66605415) has the molecular formula C23H19N3O8 and a molecular weight of 465.42 g/mol. Its IUPAC name is acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameacetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate
PubChem CID66605415
Molecular FormulaC23H19N3O8
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Nameacetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate
SMILESCC(=O)OCOC(=O)c1cccc(-c2cccc(-c3cccc(C(=O)OCOC(C)=O)n3)n2)n1
InChIInChI=1S/C23H19N3O8/c1-14(27)31-12-33-22(29)20-10-4-8-18(25-20)16-6-3-7-17(24-16)19-9-5-11-21(26-19)23(30)34-13-32-15(2)28/h3-11H,12-13H2,1-2H3
InChIKeyGMJBAHLTANSGDM-UHFFFAOYSA-N
XLogP2.56
TPSA143.87 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate (CID 66605415) is acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate is CC(=O)OCOC(=O)c1cccc(-c2cccc(-c3cccc(C(=O)OCOC(C)=O)n3)n2)n1.
What is the InChIKey of acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate?
The InChIKey is GMJBAHLTANSGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O8/c1-14(27)31-12-33-22(29)20-10-4-8-18(25-20)16-6-3-7-17(24-16)19-9-5-11-21(26-19)23(30)34-13-32-15(2)28/h3-11H,12-13H2,1-2H3.
What are the key properties of acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate?
acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate has a molecular weight of 465.42 g/mol, XLogP of 2.56, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 6-[6-[6-(acetyloxymethoxycarbonyl)-2-pyridinyl]-2-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 66605415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).