ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate

C28H30N2O3 — CID 71594820

IUPACethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C2CN3CCC2CC3[C@@H](O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-28(32)20-10-7-19(8-11-20)9-12-22-18-30-16-14-21(22)17-26(30)27(31)24-13-15-29-25-6-4-3-5-23(24)25/h3-13,15,21-22,26-27,31H,2,14,16-18H2,1H3/b12-9+/t21?,22?,26?,27-/m0/s1
InChIKeyMKSXYWBZRZBLAV-ZFDIBANBSA-N
MW442.56 g/mol
LogP4.87
Rot. Bonds6

About ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate

ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate (PubChem CID 71594820) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
PubChem CID71594820
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
SMILESCCOC(=O)c1ccc(/C=C/C2CN3CCC2CC3[C@@H](O)c2ccnc3ccccc23)cc1
InChIInChI=1S/C28H30N2O3/c1-2-33-28(32)20-10-7-19(8-11-20)9-12-22-18-30-16-14-21(22)17-26(30)27(31)24-13-15-29-25-6-4-3-5-23(24)25/h3-13,15,21-22,26-27,31H,2,14,16-18H2,1H3/b12-9+/t21?,22?,26?,27-/m0/s1
InChIKeyMKSXYWBZRZBLAV-ZFDIBANBSA-N
XLogP4.87
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate with MolForge

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587
(9R)-Cinchonan-9-ol
CID 5702153
[(S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methyl] 4-methoxybenzoate
CID 473624
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Hydrochloride
CID 90453
Mdl-74156
CID 159502

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The IUPAC name of ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate (CID 71594820) is ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate.
What is the SMILES notation for ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The canonical SMILES for ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate is CCOC(=O)c1ccc(/C=C/C2CN3CCC2CC3[C@@H](O)c2ccnc3ccccc23)cc1.
What is the InChIKey of ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
The InChIKey is MKSXYWBZRZBLAV-ZFDIBANBSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-33-28(32)20-10-7-19(8-11-20)9-12-22-18-30-16-14-21(22)17-26(30)27(31)24-13-15-29-25-6-4-3-5-23(24)25/h3-13,15,21-22,26-27,31H,2,14,16-18H2,1H3/b12-9+/t21?,22?,26?,27-/m0/s1.
What are the key properties of ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate?
ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate has a molecular weight of 442.56 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[6-[(S)-hydroxy(quinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate is sourced from PubChem (CID 71594820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).