3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine

C24H28N2 — CID 167112690

IUPAC3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine
SMILESC=C/C(=C\C=C/C)c1ccc2ncc(C#CC3CCCCCCC3)n2c1
InChIInChI=1S/C24H28N2/c1-3-5-13-21(4-2)22-15-17-24-25-18-23(26(24)19-22)16-14-20-11-9-7-6-8-10-12-20/h3-5,13,15,17-20H,2,6-12H2,1H3/b5-3-,21-13+
InChIKeyDYNVANCYLWQGAZ-BWFWUWGJSA-N
MW344.50 g/mol
LogP6.19
Rot. Bonds3

About 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine

3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine (PubChem CID 167112690) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine
PubChem CID167112690
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine
SMILESC=C/C(=C\C=C/C)c1ccc2ncc(C#CC3CCCCCCC3)n2c1
InChIInChI=1S/C24H28N2/c1-3-5-13-21(4-2)22-15-17-24-25-18-23(26(24)19-22)16-14-20-11-9-7-6-8-10-12-20/h3-5,13,15,17-20H,2,6-12H2,1H3/b5-3-,21-13+
InChIKeyDYNVANCYLWQGAZ-BWFWUWGJSA-N
XLogP6.19
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine?
The IUPAC name of 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine (CID 167112690) is 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine?
The canonical SMILES for 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine is C=C/C(=C\C=C/C)c1ccc2ncc(C#CC3CCCCCCC3)n2c1.
What is the InChIKey of 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine?
The InChIKey is DYNVANCYLWQGAZ-BWFWUWGJSA-N. The full InChI is InChI=1S/C24H28N2/c1-3-5-13-21(4-2)22-15-17-24-25-18-23(26(24)19-22)16-14-20-11-9-7-6-8-10-12-20/h3-5,13,15,17-20H,2,6-12H2,1H3/b5-3-,21-13+.
What are the key properties of 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine?
3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine has a molecular weight of 344.50 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclooctylethynyl)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 167112690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).