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

C46H40N6O13 — CID 101248686

IUPAC[3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C46H40N6O13/c53-39(33-7-1-13-47-19-33)60-27-45(28-61-40(54)34-8-2-14-48-20-34,29-62-41(55)35-9-3-15-49-21-35)25-59-26-46(30-63-42(56)36-10-4-16-50-22-36,31-64-43(57)37-11-5-17-51-23-37)32-65-44(58)38-12-6-18-52-24-38/h1-24H,25-32H2
InChIKeyNBGQMOJGPCEADY-UHFFFAOYSA-N
MW884.86 g/mol
LogP4.49
Rot. Bonds22

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

[3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (PubChem CID 101248686) has the molecular formula C46H40N6O13 and a molecular weight of 884.86 g/mol. Its IUPAC name is [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
PubChem CID101248686
Molecular FormulaC46H40N6O13
Molecular Weight884.86 g/mol
Exact Mass884.27
IUPAC Name[3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C46H40N6O13/c53-39(33-7-1-13-47-19-33)60-27-45(28-61-40(54)34-8-2-14-48-20-34,29-62-41(55)35-9-3-15-49-21-35)25-59-26-46(30-63-42(56)36-10-4-16-50-22-36,31-64-43(57)37-11-5-17-51-23-37)32-65-44(58)38-12-6-18-52-24-38/h1-24H,25-32H2
InChIKeyNBGQMOJGPCEADY-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'}

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

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Related Compounds

Niceritrol
CID 4476
Nicofuranose
CID 25495
Nicomol
CID 34081
Niacin aluminum
CID 16098
Inositol Hexanicotinate
CID 3720
Chromium nicotinate
CID 9909912
Hepronicate
CID 3588
Nicotinic anhydride
CID 85607
Sorbinicate
CID 3058386
Ethane-1,2-diyl bis(pyridine-3-carboxylate)
CID 19221
Nicotinic acid, trimethylene ester
CID 57365
Nicotinic acid, pentamethylene ester
CID 59179

Frequently Asked Questions

What is the IUPAC name of [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The IUPAC name of [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (CID 101248686) is [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is O=C(OCC(COCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The InChIKey is NBGQMOJGPCEADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N6O13/c53-39(33-7-1-13-47-19-33)60-27-45(28-61-40(54)34-8-2-14-48-20-34,29-62-41(55)35-9-3-15-49-21-35)25-59-26-46(30-63-42(56)36-10-4-16-50-22-36,31-64-43(57)37-11-5-17-51-23-37)32-65-44(58)38-12-6-18-52-24-38/h1-24H,25-32H2.
What are the key properties of [3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
[3-(pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-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-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is sourced from PubChem (CID 101248686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).