5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid

C101H84N8O19 — CID 159352311

IUPAC5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid
SMILESO=C(O)CCCC(=O)c1cccnc1.O=C(O)c1ccc(Cc2ccccn2)cc1.O=C(O)c1ccc(Cc2cccnc2)cc1.O=C(O)c1ccc(Cc2ccncc2)cc1.O=C(O)c1cccc(C(=O)c2ccncc2)c1.O=C(O)c1cccc(Cc2ccccn2)c1.O=C(O)c1cccc(Cc2ccncc2)c1.O=C(O)c1ccccc1C(=O)c1ccccn1
InChIInChI=1S/2C13H9NO3.5C13H11NO2.C10H11NO3/c15-12(11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(16)17;15-12(9-4-6-14-7-5-9)10-2-1-3-11(8-10)13(16)17;15-13(16)12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;15-13(16)12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12;15-13(16)12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;15-13(16)11-6-4-10(5-7-11)9-12-3-1-2-8-14-12;12-9(4-1-5-10(13)14)8-3-2-6-11-7-8/h2*1-8H,(H,16,17);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);2-3,6-7H,1,4-5H2,(H,13,14)
InChIKeyLHMBRHFNKLPWHF-UHFFFAOYSA-N
MW1713.82 g/mol
LogP17.39
Rot. Bonds26

About 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid

5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid (PubChem CID 159352311) has the molecular formula C101H84N8O19 and a molecular weight of 1713.82 g/mol. Its IUPAC name is 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid.

Molecular Properties

Compound Name5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid
PubChem CID159352311
Molecular FormulaC101H84N8O19
Molecular Weight1713.82 g/mol
Exact Mass1712.59
IUPAC Name5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid
SMILESO=C(O)CCCC(=O)c1cccnc1.O=C(O)c1ccc(Cc2ccccn2)cc1.O=C(O)c1ccc(Cc2cccnc2)cc1.O=C(O)c1ccc(Cc2ccncc2)cc1.O=C(O)c1cccc(C(=O)c2ccncc2)c1.O=C(O)c1cccc(Cc2ccccn2)c1.O=C(O)c1cccc(Cc2ccncc2)c1.O=C(O)c1ccccc1C(=O)c1ccccn1
InChIInChI=1S/2C13H9NO3.5C13H11NO2.C10H11NO3/c15-12(11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(16)17;15-12(9-4-6-14-7-5-9)10-2-1-3-11(8-10)13(16)17;15-13(16)12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;15-13(16)12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12;15-13(16)12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;15-13(16)11-6-4-10(5-7-11)9-12-3-1-2-8-14-12;12-9(4-1-5-10(13)14)8-3-2-6-11-7-8/h2*1-8H,(H,16,17);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);2-3,6-7H,1,4-5H2,(H,13,14)
InChIKeyLHMBRHFNKLPWHF-UHFFFAOYSA-N
XLogP17.39
TPSA452.73 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001713.82
LogP ≤ 517.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Analyze 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid 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

Bis(2,4'-bipyridin-1'-ium) 2,5-dicarboxybenzene-1,4-carboxylate benzene-1,2,4,5-tetracarboxylic acid
CID 139068048
2,5-Dibenzoylterephthalic acid pyridine tetrasolvate
CID 139070460
Copper;bis(4-carboxy-3,5-diphenylbenzoate);tetrakis(pyridine);dihydrate
CID 139126193
Naphthalene-1,4,5,8-tetracarboxylic acid;quinoline
CID 139144909
Bis(4,6-dicarboxybenzene-1,3-dicarboxylate);bis(1-propyl-4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium);dihydrate
CID 139179203
Bis(5-carboxy-2-[6-(4-carboxy-2-carboxylatophenyl)-2-pyridinyl]benzoate);bis(nickel(2+));bis(4-pyridin-4-ylpyridine);dihydrate
CID 139186232
Copper;4,6-dicarboxybenzene-1,3-dicarboxylate;bis(dipyridin-2-ylmethanediol)
CID 139203647
Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate
CID 168309850
Tetraoxidanium;dizinc;bis(5-(4-carboxylatophenyl)-2-(4-carboxyphenyl)pyridine-3-carboxylate);bis(2-pyridin-2-ylpyridine);hexahydrate
CID 168343299
5-[2-[3-[2-(6-Carboxy-3-pyridinyl)phenyl]-5-[2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]phenyl]pyridine-2-carboxylic acid
CID 164776292
5-[2-[3-[2-(6-Carboxy-3-pyridinyl)ethyl]-5-[2-[6-(4-fluorophenyl)-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid
CID 164776296
5-[2-[3-[2-(6-Carboxy-3-pyridinyl)ethyl]-5-[5-fluoro-2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]pyridine-2-carboxylic acid
CID 165149249

Frequently Asked Questions

What is the IUPAC name of 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid?
The IUPAC name of 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid (CID 159352311) is 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid.
What is the SMILES notation for 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid?
The canonical SMILES for 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid is O=C(O)CCCC(=O)c1cccnc1.O=C(O)c1ccc(Cc2ccccn2)cc1.O=C(O)c1ccc(Cc2cccnc2)cc1.O=C(O)c1ccc(Cc2ccncc2)cc1.O=C(O)c1cccc(C(=O)c2ccncc2)c1.O=C(O)c1cccc(Cc2ccccn2)c1.O=C(O)c1cccc(Cc2ccncc2)c1.O=C(O)c1ccccc1C(=O)c1ccccn1.
What is the InChIKey of 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid?
The InChIKey is LHMBRHFNKLPWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9NO3.5C13H11NO2.C10H11NO3/c15-12(11-7-3-4-8-14-11)9-5-1-2-6-10(9)13(16)17;15-12(9-4-6-14-7-5-9)10-2-1-3-11(8-10)13(16)17;15-13(16)12-3-1-10(2-4-12)9-11-5-7-14-8-6-11;15-13(16)12-5-3-10(4-6-12)8-11-2-1-7-14-9-11;15-13(16)11-5-3-4-10(8-11)9-12-6-1-2-7-14-12;15-13(16)12-3-1-2-11(9-12)8-10-4-6-14-7-5-10;15-13(16)11-6-4-10(5-7-11)9-12-3-1-2-8-14-12;12-9(4-1-5-10(13)14)8-3-2-6-11-7-8/h2*1-8H,(H,16,17);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);1-7,9H,8H2,(H,15,16);1-8H,9H2,(H,15,16);2-3,6-7H,1,4-5H2,(H,13,14).
What are the key properties of 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid?
5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid has a molecular weight of 1713.82 g/mol, XLogP of 17.39, 26 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-5-pyridin-3-ylpentanoic acid;2-(pyridine-2-carbonyl)benzoic acid;3-(pyridine-4-carbonyl)benzoic acid;3-(pyridin-2-ylmethyl)benzoic acid;3-(pyridin-4-ylmethyl)benzoic acid;4-(pyridin-2-ylmethyl)benzoic acid;4-(pyridin-3-ylmethyl)benzoic acid;4-(pyridin-4-ylmethyl)benzoic acid is sourced from PubChem (CID 159352311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).