[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate

C27H28N2O4 — CID 143765540

IUPAC[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)c1ccc(O)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H28N2O4/c1-3-17-16-29-13-11-19(17)14-25(29)26(33-27(31)18-4-6-20(30)7-5-18)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15,17,19,25-26,30H,1,11,13-14,16H2,2H3/t17-,19?,25-,26+/m0/s1
InChIKeyBIJAMTLHQIVARW-ZTOHDJCNSA-N
MW444.53 g/mol
LogP4.74
Rot. Bonds6

About [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate (PubChem CID 143765540) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
PubChem CID143765540
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)c1ccc(O)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H28N2O4/c1-3-17-16-29-13-11-19(17)14-25(29)26(33-27(31)18-4-6-20(30)7-5-18)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15,17,19,25-26,30H,1,11,13-14,16H2,2H3/t17-,19?,25-,26+/m0/s1
InChIKeyBIJAMTLHQIVARW-ZTOHDJCNSA-N
XLogP4.74
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
CID 44784046
[(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
CID 18654380
CID 18654380
[(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
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate?
The IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate (CID 143765540) is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate.
What is the SMILES notation for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate?
The canonical SMILES for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=O)c1ccc(O)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate?
The InChIKey is BIJAMTLHQIVARW-ZTOHDJCNSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-17-16-29-13-11-19(17)14-25(29)26(33-27(31)18-4-6-20(30)7-5-18)22-10-12-28-24-9-8-21(32-2)15-23(22)24/h3-10,12,15,17,19,25-26,30H,1,11,13-14,16H2,2H3/t17-,19?,25-,26+/m0/s1.
What are the key properties of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate?
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate has a molecular weight of 444.53 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate is sourced from PubChem (CID 143765540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).