3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene

C15H16N2O2 — CID 123218156

IUPAC3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
SMILESCc1cccc(C#CC2=CC3(CCOCC3)ON2)n1
InChIInChI=1S/C15H16N2O2/c1-12-3-2-4-13(16-12)5-6-14-11-15(19-17-14)7-9-18-10-8-15/h2-4,11,17H,7-10H2,1H3
InChIKeyPQFRLHSAOFXVLZ-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.71
Rot. Bonds

About 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene

3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 123218156) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
PubChem CID123218156
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene
SMILESCc1cccc(C#CC2=CC3(CCOCC3)ON2)n1
InChIInChI=1S/C15H16N2O2/c1-12-3-2-4-13(16-12)5-6-14-11-15(19-17-14)7-9-18-10-8-15/h2-4,11,17H,7-10H2,1H3
InChIKeyPQFRLHSAOFXVLZ-UHFFFAOYSA-N
XLogP1.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene (CID 123218156) is 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene is Cc1cccc(C#CC2=CC3(CCOCC3)ON2)n1.
What is the InChIKey of 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is PQFRLHSAOFXVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-12-3-2-4-13(16-12)5-6-14-11-15(19-17-14)7-9-18-10-8-15/h2-4,11,17H,7-10H2,1H3.
What are the key properties of 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene?
3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 256.31 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-methyl-2-pyridinyl)ethynyl]-1,8-dioxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 123218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).