N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide

C30H43N3O2 — CID 130374595

IUPACN-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC=C=CCCC(=O)NCCCCNC(=O)C1=CCCN=C1
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/h3-4,6-7,9-10,12-13,15,17,22,27H,2,5,8,11,14,18-21,23-26H2,1H3,(H,32,34)(H,33,35)/b4-3-,7-6-,10-9-,13-12-
InChIKeyCZSLUXHZQDOEFI-LTKCOYKYSA-N
MW477.69 g/mol
LogP6.09
Rot. Bonds18

About N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide

N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide (PubChem CID 130374595) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide
PubChem CID130374595
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC NameN-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CC=C=CCCC(=O)NCCCCNC(=O)C1=CCCN=C1
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/h3-4,6-7,9-10,12-13,15,17,22,27H,2,5,8,11,14,18-21,23-26H2,1H3,(H,32,34)(H,33,35)/b4-3-,7-6-,10-9-,13-12-
InChIKeyCZSLUXHZQDOEFI-LTKCOYKYSA-N
XLogP6.09
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.69
LogP ≤ 56.09
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-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide?
The IUPAC name of N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide (CID 130374595) is N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide.
What is the SMILES notation for N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide?
The canonical SMILES for N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide is CC/C=C\C/C=C\C/C=C\C/C=C\CC=C=CCCC(=O)NCCCCNC(=O)C1=CCCN=C1.
What is the InChIKey of N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide?
The InChIKey is CZSLUXHZQDOEFI-LTKCOYKYSA-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/h3-4,6-7,9-10,12-13,15,17,22,27H,2,5,8,11,14,18-21,23-26H2,1H3,(H,32,34)(H,33,35)/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide?
N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide has a molecular weight of 477.69 g/mol, XLogP of 6.09, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8Z,11Z,14Z,17Z)-icosa-4,5,8,11,14,17-hexaenoyl]amino]butyl]-2,3-dihydropyridine-5-carboxamide is sourced from PubChem (CID 130374595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).