4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline

C21H28N2O — CID 118652856

IUPAC4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline
SMILESC=CC1CN2CCC1CC2C(C)C1=C2C=C(OC)C=CC2NC=C1
InChIInChI=1S/C21H28N2O/c1-4-15-13-23-10-8-16(15)11-21(23)14(2)18-7-9-22-20-6-5-17(24-3)12-19(18)20/h4-7,9,12,14-16,20-22H,1,8,10-11,13H2,2-3H3
InChIKeyUOPKSOYNGFBFST-UHFFFAOYSA-N
MW324.47 g/mol
LogP3.40
Rot. Bonds4

About 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline

4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline (PubChem CID 118652856) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline.

Molecular Properties

Compound Name4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline
PubChem CID118652856
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline
SMILESC=CC1CN2CCC1CC2C(C)C1=C2C=C(OC)C=CC2NC=C1
InChIInChI=1S/C21H28N2O/c1-4-15-13-23-10-8-16(15)11-21(23)14(2)18-7-9-22-20-6-5-17(24-3)12-19(18)20/h4-7,9,12,14-16,20-22H,1,8,10-11,13H2,2-3H3
InChIKeyUOPKSOYNGFBFST-UHFFFAOYSA-N
XLogP3.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline?
The IUPAC name of 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline (CID 118652856) is 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline.
What is the SMILES notation for 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline?
The canonical SMILES for 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline is C=CC1CN2CCC1CC2C(C)C1=C2C=C(OC)C=CC2NC=C1.
What is the InChIKey of 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline?
The InChIKey is UOPKSOYNGFBFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-4-15-13-23-10-8-16(15)11-21(23)14(2)18-7-9-22-20-6-5-17(24-3)12-19(18)20/h4-7,9,12,14-16,20-22H,1,8,10-11,13H2,2-3H3.
What are the key properties of 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline?
4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline has a molecular weight of 324.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)ethyl]-6-methoxy-1,8a-dihydroquinoline is sourced from PubChem (CID 118652856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).