bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate

C46H52N4O6S — CID 146164738

IUPACbis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(=O)O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C46H52N4O6S/c1-5-27-25-49-19-15-29(27)21-39(49)43(33-13-17-47-37-9-7-31(53-3)23-35(33)37)55-45(51)41-11-12-42(57-41)46(52)56-44(40-22-30-16-20-50(40)26-28(30)6-2)34-14-18-48-38-10-8-32(54-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3/t27-,28-,29-,30-,39-,40-,43-,44-/m0/s1
InChIKeySKQWUTZULWSUKU-VWZFBPNJSA-N
MW789.01 g/mol
LogP8.90
Rot. Bonds12

About bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate

bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate (PubChem CID 146164738) has the molecular formula C46H52N4O6S and a molecular weight of 789.01 g/mol. Its IUPAC name is bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Namebis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate
PubChem CID146164738
Molecular FormulaC46H52N4O6S
Molecular Weight789.01 g/mol
Exact Mass788.36
IUPAC Namebis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(=O)O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C46H52N4O6S/c1-5-27-25-49-19-15-29(27)21-39(49)43(33-13-17-47-37-9-7-31(53-3)23-35(33)37)55-45(51)41-11-12-42(57-41)46(52)56-44(40-22-30-16-20-50(40)26-28(30)6-2)34-14-18-48-38-10-8-32(54-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3/t27-,28-,29-,30-,39-,40-,43-,44-/m0/s1
InChIKeySKQWUTZULWSUKU-VWZFBPNJSA-N
XLogP8.90
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.01
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate with MolForge

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Related Compounds

[(S)-4-quinolyl-[(2R,4S,5R)-5-vinylquinuclidin-2-yl]methyl] 4-methoxybenzoate
CID 473624
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate
CID 11890598
(9S)-cinchonan-9-yl 4-methoxybenzoate
CID 6610913
6'-Methoxycinchonan-9-yl 4-tert-butylbenzoate
CID 11839367
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
CID 11895344
2-(1-benzothiophen-2-yl)-2-(2,6-dimethylmorpholin-4-yl)-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]acetamide
CID 44535510
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-5-phenylthiophene-2-carboxamide
CID 44535655
(S)-quinolin-4-yl((1S,2R,4S,5R)-5-vinylquinuclidin-2-yl)methyl 4-methoxybenzoate hydrochloride
CID 45488423
ethyl 4-[(E)-2-[(3S,4R,6R)-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70689833
ethyl 4-[(E)-2-[(3S,4S,6R)-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl]ethenyl]benzoate
CID 70689866
Quinine benzoate
CID 10342538
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[5-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-5-oxopentyl]triazol-4-yl]heptanoate
CID 70681886

Frequently Asked Questions

What is the IUPAC name of bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?
The IUPAC name of bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate (CID 146164738) is bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(=O)O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)s1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?
The InChIKey is SKQWUTZULWSUKU-VWZFBPNJSA-N. The full InChI is InChI=1S/C46H52N4O6S/c1-5-27-25-49-19-15-29(27)21-39(49)43(33-13-17-47-37-9-7-31(53-3)23-35(33)37)55-45(51)41-11-12-42(57-41)46(52)56-44(40-22-30-16-20-50(40)26-28(30)6-2)34-14-18-48-38-10-8-32(54-4)24-36(34)38/h7-14,17-18,23-24,27-30,39-40,43-44H,5-6,15-16,19-22,25-26H2,1-4H3/t27-,28-,29-,30-,39-,40-,43-,44-/m0/s1.
What are the key properties of bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?
bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate has a molecular weight of 789.01 g/mol, XLogP of 8.90, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(S)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).