N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide

C30H43N3O2 — CID 123426220

IUPACN-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCNC(=O)c1cccnc1
InChIInChI=1S/C30H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29(34)32-25-19-20-26-33-30(35)28-22-21-24-31-27-28/h3-4,6-7,9-10,12-13,15-16,21-22,24,27H,2,5,8,11,14,17-20,23,25-26H2,1H3,(H,32,34)(H,33,35)
InChIKeyKJCVFYADVVYAPU-UHFFFAOYSA-N
MW477.69 g/mol
LogP6.63
Rot. Bonds19

About N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide

N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide (PubChem CID 123426220) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
PubChem CID123426220
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC NameN-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCNC(=O)c1cccnc1
InChIInChI=1S/C30H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29(34)32-25-19-20-26-33-30(35)28-22-21-24-31-27-28/h3-4,6-7,9-10,12-13,15-16,21-22,24,27H,2,5,8,11,14,17-20,23,25-26H2,1H3,(H,32,34)(H,33,35)
InChIKeyKJCVFYADVVYAPU-UHFFFAOYSA-N
XLogP6.63
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(7Z,10Z,13Z,16Z,19Z,22Z)-4-oxopentacosa-7,10,13,16,19,22-hexaenyl]pyridine-3-carboxamide
CID 160893931
methyl (2S)-2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-(pyridine-3-carbonylamino)hexanoate
CID 58173194
N-[1-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 123414616
(5Z,8Z,11Z,14Z,17Z)-N-[5-[[(E)-4-pyridin-3-ylbut-3-enoyl]amino]pentyl]icosa-5,8,11,14,17-pentaenamide
CID 70799726
N-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-methylamino]ethyl]pyridine-3-carboxamide
CID 72550726
N-[2-(hexadecanoylamino)ethyl]pyridine-3-carboxamide
CID 146558338
N-octadecylpyridine-3-carboxamide
CID 3547337
N-[2-[2-[[(Z)-hex-3-enoyl]amino]ethoxy]ethyl]pyridine-3-carboxamide
CID 58173171
3-(1,1-dihydroxypropan-2-yl)-6-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]-2-(pyridine-3-carbonylamino)hexanoic acid
CID 70306246
N-[2-[2-[[(Z)-hept-4-enoyl]amino]ethyldisulfanyl]-2-methylpropyl]pyridine-3-carboxamide
CID 121369786
(5Z,8Z,11Z,14Z,17Z)-N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
CID 53374375
N-[2-(icosa-5,8,11,14,17-pentaenoylamino)ethyl]pyrimidine-4-carboxamide
CID 123694479

Frequently Asked Questions

What is the IUPAC name of N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide?
The IUPAC name of N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide (CID 123426220) is N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide?
The canonical SMILES for N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCNC(=O)c1cccnc1.
What is the InChIKey of N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide?
The InChIKey is KJCVFYADVVYAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-29(34)32-25-19-20-26-33-30(35)28-22-21-24-31-27-28/h3-4,6-7,9-10,12-13,15-16,21-22,24,27H,2,5,8,11,14,17-20,23,25-26H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide?
N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide has a molecular weight of 477.69 g/mol, XLogP of 6.63, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(icosa-5,8,11,14,17-pentaenoylamino)butyl]pyridine-3-carboxamide is sourced from PubChem (CID 123426220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).