5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline

C18H17NO — CID 24777941

IUPAC5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline
SMILESCOC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C18H17NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-9H2,1H3
InChIKeyURYKVGDLNWXYAE-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.51
Rot. Bonds1

About 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline

5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline (PubChem CID 24777941) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline.

Molecular Properties

Compound Name5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline
PubChem CID24777941
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline
SMILESCOC1CCCc2nc(C#Cc3ccccc3)ccc21
InChIInChI=1S/C18H17NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-9H2,1H3
InChIKeyURYKVGDLNWXYAE-UHFFFAOYSA-N
XLogP3.51
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline?
The IUPAC name of 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline (CID 24777941) is 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline.
What is the SMILES notation for 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline?
The canonical SMILES for 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline is COC1CCCc2nc(C#Cc3ccccc3)ccc21.
What is the InChIKey of 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline?
The InChIKey is URYKVGDLNWXYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO/c1-20-18-9-5-8-17-16(18)13-12-15(19-17)11-10-14-6-3-2-4-7-14/h2-4,6-7,12-13,18H,5,8-9H2,1H3.
What are the key properties of 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline?
5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline has a molecular weight of 263.34 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(2-phenylethynyl)-5,6,7,8-tetrahydroquinoline is sourced from PubChem (CID 24777941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).