2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid

C28H36N2O3 — CID 66695427

IUPAC2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ncccc1C(=O)O
InChIInChI=1S/C28H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(31)30-27-25(28(32)33)22-21-24-29-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24H,2,5,8,11,14,17,20,23H2,1H3,(H,32,33)(H,29,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyUIAYLWYHSKGQNS-KUBAVDMBSA-N
MW448.61 g/mol
LogP7.20
Rot. Bonds16

About 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid

2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid (PubChem CID 66695427) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid
PubChem CID66695427
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ncccc1C(=O)O
InChIInChI=1S/C28H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(31)30-27-25(28(32)33)22-21-24-29-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24H,2,5,8,11,14,17,20,23H2,1H3,(H,32,33)(H,29,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyUIAYLWYHSKGQNS-KUBAVDMBSA-N
XLogP7.20
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

2-(3-acetamidopropanoylamino)pyridine-3-carboxylic acid
CID 63652524
2-(3-propoxypropanoylamino)pyridine-3-carboxylic acid
CID 63651997
5-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-methylbenzoic acid
CID 59193256
(4Z,7Z,10Z,13Z,16Z,19Z)-N-(2,6-difluorophenyl)docosa-4,7,10,13,16,19-hexaenamide
CID 100984282
2-(3-phenoxypropanoylamino)pyridine-3-carboxylic acid
CID 63654084
2-(2-methylbutanoylamino)pyridine-3-carboxylic acid
CID 63654439
5-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-docosa-4,7,10,13,16,19-hexaenoyloxybenzoic acid
CID 77446144
2-(4-phenylmethoxybutanoylamino)pyridine-3-carboxylic acid
CID 23151222
2-[3-(furan-2-yl)propanoylamino]pyridine-3-carboxylic acid
CID 63652519
2-[3-(docosa-4,7,10,13,16,19-hexaenoylamino)phenyl]acetic acid
CID 66690979
N-phenacyldocosa-4,7,10,13,16,19-hexaenamide
CID 123665751
2-formamidopyridine-3-carboxylic acid
CID 54137252

Frequently Asked Questions

What is the IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid (CID 66695427) is 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UIAYLWYHSKGQNS-KUBAVDMBSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(31)30-27-25(28(32)33)22-21-24-29-27/h3-4,6-7,9-10,12-13,15-16,18-19,21-22,24H,2,5,8,11,14,17,20,23H2,1H3,(H,32,33)(H,29,30,31)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid?
2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 448.61 g/mol, XLogP of 7.20, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 66695427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).