2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol

C21H26N2O3 — CID 5351480

IUPAC2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol
SMILESC/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(OCCO)cc12
InChIInChI=1S/C21H26N2O3/c1-2-14-13-23-8-6-15(14)11-20(23)21(25)17-5-7-22-19-4-3-16(12-18(17)19)26-10-9-24/h2-5,7,12,15,20-21,24-25H,6,8-11,13H2,1H3/b14-2+
InChIKeyMKHIZHXCNKIHEJ-JLZUIIAYSA-N
MW354.45 g/mol
LogP2.68
Rot. Bonds5

About 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol

2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol (PubChem CID 5351480) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol
PubChem CID5351480
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol
SMILESC/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(OCCO)cc12
InChIInChI=1S/C21H26N2O3/c1-2-14-13-23-8-6-15(14)11-20(23)21(25)17-5-7-22-19-4-3-16(12-18(17)19)26-10-9-24/h2-5,7,12,15,20-21,24-25H,6,8-11,13H2,1H3/b14-2+
InChIKeyMKHIZHXCNKIHEJ-JLZUIIAYSA-N
XLogP2.68
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol with MolForge

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Related Compounds

Quinine
CID 3034034
Quinidine
CID 441074
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
Quinine Sulfate
CID 16051948
Quinidine sulfate anhydrous
CID 441326
Quinine sulfate dihydrate
CID 16211610
(-)-Dihydroquinine
CID 121515
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
Quinine Bisulfate
CID 11949689
Quinidine Gluconate
CID 94328
Hydroquinidine hydrochloride
CID 16211709

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol?
The IUPAC name of 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol (CID 5351480) is 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol.
What is the SMILES notation for 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol?
The canonical SMILES for 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol is C/C=C1\CN2CCC1CC2C(O)c1ccnc2ccc(OCCO)cc12.
What is the InChIKey of 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol?
The InChIKey is MKHIZHXCNKIHEJ-JLZUIIAYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-2-14-13-23-8-6-15(14)11-20(23)21(25)17-5-7-22-19-4-3-16(12-18(17)19)26-10-9-24/h2-5,7,12,15,20-21,24-25H,6,8-11,13H2,1H3/b14-2+.
What are the key properties of 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol?
2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol has a molecular weight of 354.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-yl]oxyethanol is sourced from PubChem (CID 5351480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).