[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate

C27H21N3O6 — CID 139291681

IUPAC[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1cc(COC(=O)c2cccnc2)cc(COC(=O)c2cccnc2)c1)c1cccnc1
InChIInChI=1S/C27H21N3O6/c31-25(22-4-1-7-28-13-22)34-16-19-10-20(17-35-26(32)23-5-2-8-29-14-23)12-21(11-19)18-36-27(33)24-6-3-9-30-15-24/h1-15H,16-18H2
InChIKeyCWGYJBJPKUDVST-UHFFFAOYSA-N
MW483.48 g/mol
LogP3.94
Rot. Bonds9

About [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate

[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate (PubChem CID 139291681) has the molecular formula C27H21N3O6 and a molecular weight of 483.48 g/mol. Its IUPAC name is [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
PubChem CID139291681
Molecular FormulaC27H21N3O6
Molecular Weight483.48 g/mol
Exact Mass483.14
IUPAC Name[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1cc(COC(=O)c2cccnc2)cc(COC(=O)c2cccnc2)c1)c1cccnc1
InChIInChI=1S/C27H21N3O6/c31-25(22-4-1-7-28-13-22)34-16-19-10-20(17-35-26(32)23-5-2-8-29-14-23)12-21(11-19)18-36-27(33)24-6-3-9-30-15-24/h1-15H,16-18H2
InChIKeyCWGYJBJPKUDVST-UHFFFAOYSA-N
XLogP3.94
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The IUPAC name of [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate (CID 139291681) is [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate is O=C(OCc1cc(COC(=O)c2cccnc2)cc(COC(=O)c2cccnc2)c1)c1cccnc1.
What is the InChIKey of [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
The InChIKey is CWGYJBJPKUDVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O6/c31-25(22-4-1-7-28-13-22)34-16-19-10-20(17-35-26(32)23-5-2-8-29-14-23)12-21(11-19)18-36-27(33)24-6-3-9-30-15-24/h1-15H,16-18H2.
What are the key properties of [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate?
[3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(pyridine-3-carbonyloxymethyl)phenyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 139291681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).