(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride

C20H25ClN2O2 — CID 8547

IUPAC(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride
SMILESC=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-3-20-7-10-22(11-8-20)18(13-20)19(23)15-6-9-21-17-5-4-14(24-2)12-16(15)17;/h3-6,9,12,18-19,23H,1,7-8,10-11,13H2,2H3;1H
InChIKeyPKLFKSABAIAQBR-UHFFFAOYSA-N
MW360.89 g/mol
LogP3.74
Rot. Bonds4

About (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride

(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride (PubChem CID 8547) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride.

Molecular Properties

Compound Name(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride
PubChem CID8547
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride
SMILESC=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl
InChIInChI=1S/C20H24N2O2.ClH/c1-3-20-7-10-22(11-8-20)18(13-20)19(23)15-6-9-21-17-5-4-14(24-2)12-16(15)17;/h3-6,9,12,18-19,23H,1,7-8,10-11,13H2,2H3;1H
InChIKeyPKLFKSABAIAQBR-UHFFFAOYSA-N
XLogP3.74
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride?
The IUPAC name of (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride (CID 8547) is (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride.
What is the SMILES notation for (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride?
The canonical SMILES for (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride is C=CC12CCN(CC1)C(C(O)c1ccnc3ccc(OC)cc13)C2.Cl.
What is the InChIKey of (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride?
The InChIKey is PKLFKSABAIAQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c1-3-20-7-10-22(11-8-20)18(13-20)19(23)15-6-9-21-17-5-4-14(24-2)12-16(15)17;/h3-6,9,12,18-19,23H,1,7-8,10-11,13H2,2H3;1H.
What are the key properties of (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride?
(4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride has a molecular weight of 360.89 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrochloride is sourced from PubChem (CID 8547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).