lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide

C48H49LiN6O11 — CID 158991256

IUPAClithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide
SMILESC1CCOC1.CCOC(=O)c1cccnc1C(=O)OCC.CCOC(=O)c1cccnc1C(=O)c1ccccn1.CCOC(=O)c1ncccc1C(=O)c1ccccn1.[Li+].[c-]1ccccn1
InChIInChI=1S/2C14H12N2O3.C11H13NO4.C5H4N.C4H8O.Li/c1-2-19-14(18)10-6-5-9-16-12(10)13(17)11-7-3-4-8-15-11;1-2-19-14(18)12-10(6-5-9-16-12)13(17)11-7-3-4-8-15-11;1-3-15-10(13)8-6-5-7-12-9(8)11(14)16-4-2;1-2-4-6-5-3-1;1-2-4-5-3-1;/h2*3-9H,2H2,1H3;5-7H,3-4H2,1-2H3;1-4H;1-4H2;/q;;;-1;;+1
InChIKeyWGIRDJPWLHGEKZ-UHFFFAOYSA-N
MW892.89 g/mol
LogP3.89
Rot. Bonds12

About lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide

lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide (PubChem CID 158991256) has the molecular formula C48H49LiN6O11 and a molecular weight of 892.89 g/mol. Its IUPAC name is lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide.

Molecular Properties

Compound Namelithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide
PubChem CID158991256
Molecular FormulaC48H49LiN6O11
Molecular Weight892.89 g/mol
Exact Mass892.36
IUPAC Namelithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide
SMILESC1CCOC1.CCOC(=O)c1cccnc1C(=O)OCC.CCOC(=O)c1cccnc1C(=O)c1ccccn1.CCOC(=O)c1ncccc1C(=O)c1ccccn1.[Li+].[c-]1ccccn1
InChIInChI=1S/2C14H12N2O3.C11H13NO4.C5H4N.C4H8O.Li/c1-2-19-14(18)10-6-5-9-16-12(10)13(17)11-7-3-4-8-15-11;1-2-19-14(18)12-10(6-5-9-16-12)13(17)11-7-3-4-8-15-11;1-3-15-10(13)8-6-5-7-12-9(8)11(14)16-4-2;1-2-4-6-5-3-1;1-2-4-5-3-1;/h2*3-9H,2H2,1H3;5-7H,3-4H2,1-2H3;1-4H;1-4H2;/q;;;-1;;+1
InChIKeyWGIRDJPWLHGEKZ-UHFFFAOYSA-N
XLogP3.89
TPSA225.91 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.89
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide 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

Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate
CID 117926474
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
methyl 4-ethyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;methyl 4-[3-[(2S,3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-oxopropyl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylate;hydrochloride
CID 158104002
tert-butyl pyridine-4-carboxylate;N,N-dimethylpyridine-4-carboxamide;tris(ethyl pyridine-4-carboxylate);1,1,1,3,3,3-hexafluoropropan-2-yl pyridine-4-carboxylate;methyl pyridine-2-carboxylate;methyl pyridine-3-carboxylate;methyl pyridine-4-carboxylate;propan-2-yl pyridine-4-carboxylate
CID 161654984
Ethyl 2-phenyl-6-pyridin-2-ylpyridine-4-carboxylate
CID 139126464
Dicopper;tetrakis(2,2-dimethylpropane-1,3-diamine);bis(pyridine-2,3-dicarboxylate)
CID 139197156
Cyclopenta-1,3-diene;2-(3-cyclopenta-2,4-dien-1-yl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;iron(2+);methyl 2,6-bis(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;ruthenium(2+)
CID 139258579
Methyl 6-(5-methoxycarbonyl-6-pyridin-2-yl-2-pyridinyl)-2-pyridin-2-ylpyridine-3-carboxylate
CID 168331329
methyl 6-[(E)-2-[3,5,6-tris[(E)-2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 21746078
Methyl 6-[2-[3,5,6-tris[2-(5-methoxycarbonyl-2-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-3-carboxylate
CID 53691201

Frequently Asked Questions

What is the IUPAC name of lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide?
The IUPAC name of lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide (CID 158991256) is lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide.
What is the SMILES notation for lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide?
The canonical SMILES for lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide is C1CCOC1.CCOC(=O)c1cccnc1C(=O)OCC.CCOC(=O)c1cccnc1C(=O)c1ccccn1.CCOC(=O)c1ncccc1C(=O)c1ccccn1.[Li+].[c-]1ccccn1.
What is the InChIKey of lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide?
The InChIKey is WGIRDJPWLHGEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H12N2O3.C11H13NO4.C5H4N.C4H8O.Li/c1-2-19-14(18)10-6-5-9-16-12(10)13(17)11-7-3-4-8-15-11;1-2-19-14(18)12-10(6-5-9-16-12)13(17)11-7-3-4-8-15-11;1-3-15-10(13)8-6-5-7-12-9(8)11(14)16-4-2;1-2-4-6-5-3-1;1-2-4-5-3-1;/h2*3-9H,2H2,1H3;5-7H,3-4H2,1-2H3;1-4H;1-4H2;/q;;;-1;;+1.
What are the key properties of lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide?
lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide has a molecular weight of 892.89 g/mol, XLogP of 3.89, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;diethyl pyridine-2,3-dicarboxylate;ethyl 2-(pyridine-2-carbonyl)pyridine-3-carboxylate;ethyl 3-(pyridine-2-carbonyl)pyridine-2-carboxylate;oxolane;2H-pyridin-2-ide is sourced from PubChem (CID 158991256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).