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

C52H64N4O6S — CID 146164836

IUPAC5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
SMILESCCCCOc1ccc2nccc([C@@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCCCC)cc45)[C@@H]4C[C@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
InChIInChI=1S/C52H64N4O6S/c1-5-9-25-59-37-11-13-43-41(29-37)39(17-21-53-43)49(45-27-35-19-23-55(45)31-33(35)7-3)61-51(57)47-15-16-48(63-47)52(58)62-50(46-28-36-20-24-56(46)32-34(36)8-4)40-18-22-54-44-14-12-38(30-42(40)44)60-26-10-6-2/h11-18,21-22,29-30,33-36,45-46,49-50H,5-10,19-20,23-28,31-32H2,1-4H3/t33-,34-,35+,36+,45-,46-,49-,50+/m0/s1
InChIKeyAFZAERNOOGYDJA-UPLRPOGKSA-N
MW873.17 g/mol
LogP11.24
Rot. Bonds18

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

5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (PubChem CID 146164836) has the molecular formula C52H64N4O6S and a molecular weight of 873.17 g/mol. Its IUPAC name is 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
PubChem CID146164836
Molecular FormulaC52H64N4O6S
Molecular Weight873.17 g/mol
Exact Mass872.45
IUPAC Name5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
SMILESCCCCOc1ccc2nccc([C@@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCCCC)cc45)[C@@H]4C[C@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1
InChIInChI=1S/C52H64N4O6S/c1-5-9-25-59-37-11-13-43-41(29-37)39(17-21-53-43)49(45-27-35-19-23-55(45)31-33(35)7-3)61-51(57)47-15-16-48(63-47)52(58)62-50(46-28-36-20-24-56(46)32-34(36)8-4)40-18-22-54-44-14-12-38(30-42(40)44)60-26-10-6-2/h11-18,21-22,29-30,33-36,45-46,49-50H,5-10,19-20,23-28,31-32H2,1-4H3/t33-,34-,35+,36+,45-,46-,49-,50+/m0/s1
InChIKeyAFZAERNOOGYDJA-UPLRPOGKSA-N
XLogP11.24
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.17
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-5-phenylthiophene-2-carboxamide
CID 44535655
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] 9-[1-[9-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-9-oxononyl]triazol-4-yl]nonanoate
CID 70684006
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[4-[5-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-5-oxopentyl]triazol-1-yl]heptanoate
CID 70688273
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 7-[1-[7-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-7-oxoheptyl]triazol-4-yl]heptanoate
CID 70690285
bis[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] nonanedioate
CID 145974974
Benzoesaures Chinin
CID 21117664
9-Hydroxycinchonan-6'-yl benzoate
CID 53675

Frequently Asked Questions

What is the IUPAC name of 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?
The IUPAC name of 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (CID 146164836) is 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.
What is the SMILES notation for 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?
The canonical SMILES for 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is CCCCOc1ccc2nccc([C@@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCCCC)cc45)[C@@H]4C[C@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@H]4CCN3C[C@@H]4CC)c2c1.
What is the InChIKey of 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?
The InChIKey is AFZAERNOOGYDJA-UPLRPOGKSA-N. The full InChI is InChI=1S/C52H64N4O6S/c1-5-9-25-59-37-11-13-43-41(29-37)39(17-21-53-43)49(45-27-35-19-23-55(45)31-33(35)7-3)61-51(57)47-15-16-48(63-47)52(58)62-50(46-28-36-20-24-56(46)32-34(36)8-4)40-18-22-54-44-14-12-38(30-42(40)44)60-26-10-6-2/h11-18,21-22,29-30,33-36,45-46,49-50H,5-10,19-20,23-28,31-32H2,1-4H3/t33-,34-,35+,36+,45-,46-,49-,50+/m0/s1.
What are the key properties of 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate?
5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate has a molecular weight of 873.17 g/mol, XLogP of 11.24, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(R)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-O-[(S)-(6-butoxyquinolin-4-yl)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).