2,4,6-tri(cyclooctyl)-2,5-dihydropyridine

C29H49N — CID 54201122

IUPAC2,4,6-tri(cyclooctyl)-2,5-dihydropyridine
SMILESC1=C(C2CCCCCCC2)CC(C2CCCCCCC2)=NC1C1CCCCCCC1
InChIInChI=1S/C29H49N/c1-4-10-16-24(17-11-5-1)27-22-28(25-18-12-6-2-7-13-19-25)30-29(23-27)26-20-14-8-3-9-15-21-26/h22,24-26,28H,1-21,23H2
InChIKeyZBHRTDLTKYQNBG-UHFFFAOYSA-N
MW411.72 g/mol
LogP9.21
Rot. Bonds3

About 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine

2,4,6-tri(cyclooctyl)-2,5-dihydropyridine (PubChem CID 54201122) has the molecular formula C29H49N and a molecular weight of 411.72 g/mol. Its IUPAC name is 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine.

Molecular Properties

Compound Name2,4,6-tri(cyclooctyl)-2,5-dihydropyridine
PubChem CID54201122
Molecular FormulaC29H49N
Molecular Weight411.72 g/mol
Exact Mass411.39
IUPAC Name2,4,6-tri(cyclooctyl)-2,5-dihydropyridine
SMILESC1=C(C2CCCCCCC2)CC(C2CCCCCCC2)=NC1C1CCCCCCC1
InChIInChI=1S/C29H49N/c1-4-10-16-24(17-11-5-1)27-22-28(25-18-12-6-2-7-13-19-25)30-29(23-27)26-20-14-8-3-9-15-21-26/h22,24-26,28H,1-21,23H2
InChIKeyZBHRTDLTKYQNBG-UHFFFAOYSA-N
XLogP9.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.72
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-Tri(cycloheptyl)-2,5-dihydropyridine
CID 53885424
2,4,6-Tri(cyclobutyl)-2,5-dihydropyridine
CID 54424054
2,6-Di(cyclooctyl)-2,5-dihydropyridine
CID 54541113
3,4-dimethyl-N-(3,6,7-trimethyloct-5-en-4-yl)dodecan-2-imine
CID 123143028
1-cyclopent-2-en-1-yl-N-(3-ethylcyclooctyl)butan-2-imine
CID 123339531
1,7-Di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine;methane
CID 157817992
1,7-Di(propan-2-yl)-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 157817993
1-Methyl-7-propyl-3,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine
CID 158824409
(5E,9E)-5,9,12-trimethyl-N-nonan-2-ylhexadeca-5,9-dien-2-imine
CID 170394889

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine?
The IUPAC name of 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine (CID 54201122) is 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine.
What is the SMILES notation for 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine?
The canonical SMILES for 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine is C1=C(C2CCCCCCC2)CC(C2CCCCCCC2)=NC1C1CCCCCCC1.
What is the InChIKey of 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine?
The InChIKey is ZBHRTDLTKYQNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49N/c1-4-10-16-24(17-11-5-1)27-22-28(25-18-12-6-2-7-13-19-25)30-29(23-27)26-20-14-8-3-9-15-21-26/h22,24-26,28H,1-21,23H2.
What are the key properties of 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine?
2,4,6-tri(cyclooctyl)-2,5-dihydropyridine has a molecular weight of 411.72 g/mol, XLogP of 9.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tri(cyclooctyl)-2,5-dihydropyridine is sourced from PubChem (CID 54201122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).