[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate

C40H35N5O10 — CID 19900601

IUPAC[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C40H35N5O10/c46-33(28-7-1-14-41-19-28)51-24-39(25-52-34(47)29-8-2-15-42-20-29)12-6-13-40(26-53-35(48)30-9-3-16-43-21-30,27-54-36(49)31-10-4-17-44-22-31)38(39)55-37(50)32-11-5-18-45-23-32/h1-5,7-11,14-23,38H,6,12-13,24-27H2
InChIKeyRFEDEVQXYDEEPL-UHFFFAOYSA-N
MW745.75 g/mol
LogP4.77
Rot. Bonds14

About [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate

[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate (PubChem CID 19900601) has the molecular formula C40H35N5O10 and a molecular weight of 745.75 g/mol. Its IUPAC name is [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
PubChem CID19900601
Molecular FormulaC40H35N5O10
Molecular Weight745.75 g/mol
Exact Mass745.24
IUPAC Name[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate
SMILESO=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C40H35N5O10/c46-33(28-7-1-14-41-19-28)51-24-39(25-52-34(47)29-8-2-15-42-20-29)12-6-13-40(26-53-35(48)30-9-3-16-43-21-30,27-54-36(49)31-10-4-17-44-22-31)38(39)55-37(50)32-11-5-18-45-23-32/h1-5,7-11,14-23,38H,6,12-13,24-27H2
InChIKeyRFEDEVQXYDEEPL-UHFFFAOYSA-N
XLogP4.77
TPSA195.95 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.75
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate?
The IUPAC name of [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate (CID 19900601) is [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate?
The canonical SMILES for [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate is O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate?
The InChIKey is RFEDEVQXYDEEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O10/c46-33(28-7-1-14-41-19-28)51-24-39(25-52-34(47)29-8-2-15-42-20-29)12-6-13-40(26-53-35(48)30-9-3-16-43-21-30,27-54-36(49)31-10-4-17-44-22-31)38(39)55-37(50)32-11-5-18-45-23-32/h1-5,7-11,14-23,38H,6,12-13,24-27H2.
What are the key properties of [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate?
[2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate has a molecular weight of 745.75 g/mol, XLogP of 4.77, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(pyridine-3-carbonyloxy)-1,3,3-tris(pyridine-3-carbonyloxymethyl)cyclohexyl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 19900601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).