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

C28H31ClN2O4 — CID 44784046

IUPAC[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
SMILESC=CC1CN2CCC1CC2C(OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-4-18-17-30-14-12-20(18)15-26(30)27(34-28(31)19-5-7-21(32-2)8-6-19)23-11-13-29-25-10-9-22(33-3)16-24(23)25;/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3;1H
InChIKeyUDXCCUVVRLWFCH-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.47
Rot. Bonds7

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride (PubChem CID 44784046) has the molecular formula C28H31ClN2O4 and a molecular weight of 495.02 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
PubChem CID44784046
Molecular FormulaC28H31ClN2O4
Molecular Weight495.02 g/mol
Exact Mass494.20
IUPAC Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
SMILESC=CC1CN2CCC1CC2C(OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.Cl
InChIInChI=1S/C28H30N2O4.ClH/c1-4-18-17-30-14-12-20(18)15-26(30)27(34-28(31)19-5-7-21(32-2)8-6-19)23-11-13-29-25-10-9-22(33-3)16-24(23)25;/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3;1H
InChIKeyUDXCCUVVRLWFCH-UHFFFAOYSA-N
XLogP5.47
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
CID 143765540
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate
CID 21020469
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate
CID 68982970
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate
CID 3305764
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
CID 18654380
CID 18654380

Frequently Asked Questions

What is the IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride?
The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride (CID 44784046) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride?
The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride is C=CC1CN2CCC1CC2C(OC(=O)c1ccc(OC)cc1)c1ccnc2ccc(OC)cc12.Cl.
What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride?
The InChIKey is UDXCCUVVRLWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4.ClH/c1-4-18-17-30-14-12-20(18)15-26(30)27(34-28(31)19-5-7-21(32-2)8-6-19)23-11-13-29-25-10-9-22(33-3)16-24(23)25;/h4-11,13,16,18,20,26-27H,1,12,14-15,17H2,2-3H3;1H.
What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride?
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride has a molecular weight of 495.02 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 44784046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).