N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide

C28H39N3O2 — CID 50991753

IUPACN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyYYQALOWPCKMFDQ-JLNKQSITSA-N
MW449.64 g/mol
LogP5.85
Rot. Bonds17

About N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 50991753) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID50991753
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1
InChIInChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKeyYYQALOWPCKMFDQ-JLNKQSITSA-N
XLogP5.85
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.85
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide (CID 50991753) is N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is YYQALOWPCKMFDQ-JLNKQSITSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-27(32)30-23-24-31-28(33)26-20-19-22-29-25-26/h3-4,6-7,9-10,12-13,15-16,19-20,22,25H,2,5,8,11,14,17-18,21,23-24H2,1H3,(H,30,32)(H,31,33)/b4-3-,7-6-,10-9-,13-12-,16-15-.
What are the key properties of N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 5.85, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 50991753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).