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

C29H24N4O8 — CID 4476

💊View drug profile → niceritrol
IUPAC[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
InChIKeyKUEUWHJGRZKESU-UHFFFAOYSA-N
MW556.53 g/mol
LogP2.98
Rot. Bonds12

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

[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (PubChem CID 4476) has the molecular formula C29H24N4O8 and a molecular weight of 556.53 g/mol. Its IUPAC name is [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
PubChem CID4476
Molecular FormulaC29H24N4O8
Molecular Weight556.53 g/mol
Exact Mass556.16
IUPAC Name[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
SMILESO=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1
InChIInChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
InChIKeyKUEUWHJGRZKESU-UHFFFAOYSA-N
XLogP2.98
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.53
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl Nicotinate
CID 69188
Nicofuranose
CID 25495
2-Butoxyethyl 3-pyridinecarboxylate
CID 14866
Hexyl nicotinate
CID 90202
Butyl nicotinate
CID 81353
Nicomol
CID 34081
Niacin aluminum
CID 16098
Inositol Hexanicotinate
CID 3720
Chromium nicotinate
CID 9909912
Nicotinic acid, pentyl ester
CID 348507
Hepronicate
CID 3588
Propyl nicotinate
CID 24331

Frequently Asked Questions

What is the IUPAC name of [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The IUPAC name of [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate (CID 4476) is [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1.
What is the InChIKey of [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
The InChIKey is KUEUWHJGRZKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2.
What are the key properties of [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate?
[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate has a molecular weight of 556.53 g/mol, XLogP of 2.98, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate is sourced from PubChem (CID 4476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).