[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate

C29H30N2O5 — CID 23736805

IUPAC[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate
SMILESC=CC1CN2CCC1C(C(OC(=O)c1ccccc1OC(C)=O)c1ccnc3ccc(OC)cc13)C2
InChIInChI=1S/C29H30N2O5/c1-4-19-16-31-14-12-21(19)25(17-31)28(22-11-13-30-26-10-9-20(34-3)15-24(22)26)36-29(33)23-7-5-6-8-27(23)35-18(2)32/h4-11,13,15,19,21,25,28H,1,12,14,16-17H2,2-3H3
InChIKeyBERSPZMAPBQUBZ-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.82
Rot. Bonds7

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate

[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate (PubChem CID 23736805) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate
PubChem CID23736805
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate
SMILESC=CC1CN2CCC1C(C(OC(=O)c1ccccc1OC(C)=O)c1ccnc3ccc(OC)cc13)C2
InChIInChI=1S/C29H30N2O5/c1-4-19-16-31-14-12-21(19)25(17-31)28(22-11-13-30-26-10-9-20(34-3)15-24(22)26)36-29(33)23-7-5-6-8-27(23)35-18(2)32/h4-11,13,15,19,21,25,28H,1,12,14,16-17H2,2-3H3
InChIKeyBERSPZMAPBQUBZ-UHFFFAOYSA-N
XLogP4.82
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate
CID 3305764
[(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
[(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-methoxybenzoate;hydrochloride
CID 44784046
[(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] benzoate
CID 18390430
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
CID 143765540
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979
(2R)-2-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-(6-methoxyquinolin-4-yl)-1-phenylethanone
CID 164887254
(R)-[(3S,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl]-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]methanol
CID 172966221
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453

Frequently Asked Questions

What is the IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate?
The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate (CID 23736805) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate.
What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate?
The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate is C=CC1CN2CCC1C(C(OC(=O)c1ccccc1OC(C)=O)c1ccnc3ccc(OC)cc13)C2.
What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate?
The InChIKey is BERSPZMAPBQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-4-19-16-31-14-12-21(19)25(17-31)28(22-11-13-30-26-10-9-20(34-3)15-24(22)26)36-29(33)23-7-5-6-8-27(23)35-18(2)32/h4-11,13,15,19,21,25,28H,1,12,14,16-17H2,2-3H3.
What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate?
[(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate has a molecular weight of 486.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethenyl-1-azabicyclo[2.2.2]octan-3-yl)-(6-methoxyquinolin-4-yl)methyl] 2-acetyloxybenzoate is sourced from PubChem (CID 23736805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).