(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate

C36H36N2O5 — CID 134873688

IUPAC(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc[n+](/C([O-])=C/COc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C36H36N2O5/c1-3-25-24-37-19-16-27(25)22-33(37)35(43-36(40)26-10-6-4-7-11-26)30-17-20-38(32-15-14-29(41-2)23-31(30)32)34(39)18-21-42-28-12-8-5-9-13-28/h3-15,17-18,20,23,25,27,33,35H,1,16,19,21-22,24H2,2H3/b34-18-/t25-,27-,33-,35+/m0/s1
InChIKeyVUILZGUHUYPAJF-DAPVRJMZSA-N
MW576.69 g/mol
LogP5.17
Rot. Bonds10

About (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate

(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate (PubChem CID 134873688) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate.

Molecular Properties

Compound Name(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate
PubChem CID134873688
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Name(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc[n+](/C([O-])=C/COc2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C36H36N2O5/c1-3-25-24-37-19-16-27(25)22-33(37)35(43-36(40)26-10-6-4-7-11-26)30-17-20-38(32-15-14-29(41-2)23-31(30)32)34(39)18-21-42-28-12-8-5-9-13-28/h3-15,17-18,20,23,25,27,33,35H,1,16,19,21-22,24H2,2H3/b34-18-/t25-,27-,33-,35+/m0/s1
InChIKeyVUILZGUHUYPAJF-DAPVRJMZSA-N
XLogP5.17
TPSA74.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate with MolForge

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Launch Full Analysis

Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Hydroquinidine
CID 91503
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Quinidine Gluconate
CID 94328
Quinine Ethylcarbonate
CID 6975516
Ethylhydrocupreine hydrochloride
CID 16219340
Optochin
CID 87880
Quinine hydrochloride dihydrate
CID 16211283
Epiquinidine
CID 94175
(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
CID 3036746

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate?
The IUPAC name of (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate (CID 134873688) is (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate.
What is the SMILES notation for (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate?
The canonical SMILES for (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc[n+](/C([O-])=C/COc2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate?
The InChIKey is VUILZGUHUYPAJF-DAPVRJMZSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-3-25-24-37-19-16-27(25)22-33(37)35(43-36(40)26-10-6-4-7-11-26)30-17-20-38(32-15-14-29(41-2)23-31(30)32)34(39)18-21-42-28-12-8-5-9-13-28/h3-15,17-18,20,23,25,27,33,35H,1,16,19,21-22,24H2,2H3/b34-18-/t25-,27-,33-,35+/m0/s1.
What are the key properties of (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate?
(Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate has a molecular weight of 576.69 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[(R)-benzoyloxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinolin-1-ium-1-yl]-3-phenoxyprop-1-en-1-olate is sourced from PubChem (CID 134873688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).