3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline

C19H21NO2 — CID 10402251

IUPAC3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline
SMILESCOc1cc2cc(C#CC3CCCCC3)cnc2cc1OC
InChIInChI=1S/C19H21NO2/c1-21-18-11-16-10-15(9-8-14-6-4-3-5-7-14)13-20-17(16)12-19(18)22-2/h10-14H,3-7H2,1-2H3
InChIKeyMBQNQJQVMOFJOD-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.18
Rot. Bonds2

About 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline

3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline (PubChem CID 10402251) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline.

Molecular Properties

Compound Name3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline
PubChem CID10402251
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline
SMILESCOc1cc2cc(C#CC3CCCCC3)cnc2cc1OC
InChIInChI=1S/C19H21NO2/c1-21-18-11-16-10-15(9-8-14-6-4-3-5-7-14)13-20-17(16)12-19(18)22-2/h10-14H,3-7H2,1-2H3
InChIKeyMBQNQJQVMOFJOD-UHFFFAOYSA-N
XLogP4.18
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexylethynyl)-6,7-dimethoxyquinoline?
The IUPAC name of 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline (CID 10402251) is 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline.
What is the SMILES notation for 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline?
The canonical SMILES for 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline is COc1cc2cc(C#CC3CCCCC3)cnc2cc1OC.
What is the InChIKey of 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline?
The InChIKey is MBQNQJQVMOFJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-21-18-11-16-10-15(9-8-14-6-4-3-5-7-14)13-20-17(16)12-19(18)22-2/h10-14H,3-7H2,1-2H3.
What are the key properties of 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline?
3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline has a molecular weight of 295.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethynyl)-6,7-dimethoxyquinoline is sourced from PubChem (CID 10402251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).