5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline

C17H16N2O — CID 170694222

IUPAC5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1cncc(C#Cc2cccc3c2CCCN3)c1
InChIInChI=1S/C17H16N2O/c1-20-15-10-13(11-18-12-15)7-8-14-4-2-6-17-16(14)5-3-9-19-17/h2,4,6,10-12,19H,3,5,9H2,1H3
InChIKeyMLYHXRUYKVMRQD-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.85
Rot. Bonds1

About 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline

5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline (PubChem CID 170694222) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline
PubChem CID170694222
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline
SMILESCOc1cncc(C#Cc2cccc3c2CCCN3)c1
InChIInChI=1S/C17H16N2O/c1-20-15-10-13(11-18-12-15)7-8-14-4-2-6-17-16(14)5-3-9-19-17/h2,4,6,10-12,19H,3,5,9H2,1H3
InChIKeyMLYHXRUYKVMRQD-UHFFFAOYSA-N
XLogP2.85
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
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 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline (CID 170694222) is 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline is COc1cncc(C#Cc2cccc3c2CCCN3)c1.
What is the InChIKey of 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline?
The InChIKey is MLYHXRUYKVMRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-20-15-10-13(11-18-12-15)7-8-14-4-2-6-17-16(14)5-3-9-19-17/h2,4,6,10-12,19H,3,5,9H2,1H3.
What are the key properties of 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline?
5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline has a molecular weight of 264.33 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methoxy-3-pyridinyl)ethynyl]-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 170694222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).