[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate

C46H40N6O13 — CID 101248688

IUPAC[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate
SMILESO=C(OCC(COCC(COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)c1ccncc1
InChIInChI=1S/C46H40N6O13/c53-39(33-1-13-47-14-2-33)60-27-45(28-61-40(54)34-3-15-48-16-4-34,29-62-41(55)35-5-17-49-18-6-35)25-59-26-46(30-63-42(56)36-7-19-50-20-8-36,31-64-43(57)37-9-21-51-22-10-37)32-65-44(58)38-11-23-52-24-12-38/h1-24H,25-32H2
InChIKeyFUPJAZUUWFNUBD-UHFFFAOYSA-N
MW884.86 g/mol
LogP4.49
Rot. Bonds22

About [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate

[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate (PubChem CID 101248688) has the molecular formula C46H40N6O13 and a molecular weight of 884.86 g/mol. Its IUPAC name is [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate
PubChem CID101248688
Molecular FormulaC46H40N6O13
Molecular Weight884.86 g/mol
Exact Mass884.27
IUPAC Name[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate
SMILESO=C(OCC(COCC(COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)c1ccncc1
InChIInChI=1S/C46H40N6O13/c53-39(33-1-13-47-14-2-33)60-27-45(28-61-40(54)34-3-15-48-16-4-34,29-62-41(55)35-5-17-49-18-6-35)25-59-26-46(30-63-42(56)36-7-19-50-20-8-36,31-64-43(57)37-9-21-51-22-10-37)32-65-44(58)38-11-23-52-24-12-38/h1-24H,25-32H2
InChIKeyFUPJAZUUWFNUBD-UHFFFAOYSA-N
XLogP4.49
TPSA244.37 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.86
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate?
The IUPAC name of [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate (CID 101248688) is [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate.
What is the SMILES notation for [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate?
The canonical SMILES for [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate is O=C(OCC(COCC(COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)(COC(=O)c1ccncc1)COC(=O)c1ccncc1)c1ccncc1.
What is the InChIKey of [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate?
The InChIKey is FUPJAZUUWFNUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O13/c53-39(33-1-13-47-14-2-33)60-27-45(28-61-40(54)34-3-15-48-16-4-34,29-62-41(55)35-5-17-49-18-6-35)25-59-26-46(30-63-42(56)36-7-19-50-20-8-36,31-64-43(57)37-9-21-51-22-10-37)32-65-44(58)38-11-23-52-24-12-38/h1-24H,25-32H2.
What are the key properties of [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate?
[3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate has a molecular weight of 884.86 g/mol, XLogP of 4.49, 22 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridine-4-carbonyloxy)-2-[[3-(pyridine-4-carbonyloxy)-2,2-bis(pyridine-4-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-4-carbonyloxymethyl)propyl] pyridine-4-carboxylate is sourced from PubChem (CID 101248688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).