2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine

C34H42N2O — CID 142889888

IUPAC2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine
SMILESCCCC(CCC)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(C)cc4)cn3)cc2)CC1
InChIInChI=1S/C34H42N2O/c1-4-6-29(7-5-2)31-20-22-36(23-21-31)24-25-37-34-18-11-28(12-19-34)10-16-33-17-15-32(26-35-33)30-13-8-27(3)9-14-30/h8-9,11-15,17-19,26,29,31H,4-7,20-25H2,1-3H3
InChIKeyTVLYRZWQBHYMQZ-UHFFFAOYSA-N
MW494.72 g/mol
LogP7.76
Rot. Bonds10

About 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine

2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine (PubChem CID 142889888) has the molecular formula C34H42N2O and a molecular weight of 494.72 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine.

Molecular Properties

Compound Name2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine
PubChem CID142889888
Molecular FormulaC34H42N2O
Molecular Weight494.72 g/mol
Exact Mass494.33
IUPAC Name2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine
SMILESCCCC(CCC)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(C)cc4)cn3)cc2)CC1
InChIInChI=1S/C34H42N2O/c1-4-6-29(7-5-2)31-20-22-36(23-21-31)24-25-37-34-18-11-28(12-19-34)10-16-33-17-15-32(26-35-33)30-13-8-27(3)9-14-30/h8-9,11-15,17-19,26,29,31H,4-7,20-25H2,1-3H3
InChIKeyTVLYRZWQBHYMQZ-UHFFFAOYSA-N
XLogP7.76
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]piperidine-1-carboxylate
CID 142675268
5-bromo-2-[2-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]ethynyl]pyridine
CID 69060172
1-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]piperidin-4-yl]-2,2,2-trifluoroethanone
CID 11497172
2-[2-(4-butoxyphenyl)ethynyl]-5-methylpyridine
CID 19983985
2-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-5-(2-pyrrolidin-1-ylethoxy)pyridine
CID 59835871
1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]ethyl]-4-(trifluoromethyl)piperidin-4-ol
CID 11504274
2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]phenoxy]-N-[cyclohexyl(cyclopropyl)methyl]ethanamine
CID 69057482
1-[5-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-[2-(4,4-dimethylpiperidin-1-yl)ethoxy]phenyl]ethanone
CID 11641633
N-[1-[2-[4-[2-[5-(4-chlorophenyl)-2-pyridinyl]ethynyl]-2-methylphenoxy]ethyl]piperidin-4-yl]pyridin-2-amine
CID 59835756
2,5-bis[2-(4-heptoxyphenyl)ethynyl]pyridine
CID 58721235
5-[2-[5-(4-methylphenyl)-2-pyridinyl]ethynyl]-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 142890004
1-[2-(4-propoxyphenoxy)ethyl]piperidin-4-amine
CID 43556436

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine?
The IUPAC name of 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine (CID 142889888) is 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine.
What is the SMILES notation for 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine?
The canonical SMILES for 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine is CCCC(CCC)C1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(C)cc4)cn3)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine?
The InChIKey is TVLYRZWQBHYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O/c1-4-6-29(7-5-2)31-20-22-36(23-21-31)24-25-37-34-18-11-28(12-19-34)10-16-33-17-15-32(26-35-33)30-13-8-27(3)9-14-30/h8-9,11-15,17-19,26,29,31H,4-7,20-25H2,1-3H3.
What are the key properties of 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine?
2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine has a molecular weight of 494.72 g/mol, XLogP of 7.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-heptan-4-ylpiperidin-1-yl)ethoxy]phenyl]ethynyl]-5-(4-methylphenyl)pyridine is sourced from PubChem (CID 142889888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).