[(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

C60H79N7O6 — CID 70684006

IUPAC[(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
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCCCc1cn(CCCCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C60H79N7O6/c1-5-42-39-65-33-28-44(42)35-55(65)59(49-26-30-61-53-24-22-47(70-3)37-51(49)53)72-57(68)20-16-12-8-7-11-15-19-46-41-67(64-63-46)32-18-14-10-9-13-17-21-58(69)73-60(56-36-45-29-34-66(56)40-43(45)6-2)50-27-31-62-54-25-23-48(71-4)38-52(50)54/h5-6,22-27,30-31,37-38,41-45,55-56,59-60H,1-2,7-21,28-29,32-36,39-40H2,3-4H3/t42-,43-,44-,45-,55-,56-,59+,60+/m0/s1
InChIKeyKAILNJQNHIGTNA-VWTKTFGCSA-N
MW994.33 g/mol
LogP11.76
Rot. Bonds28

About [(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

[(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 (PubChem CID 70684006) has the molecular formula C60H79N7O6 and a molecular weight of 994.33 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID70684006
Molecular FormulaC60H79N7O6
Molecular Weight994.33 g/mol
Exact Mass993.61
IUPAC Name[(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
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCCCc1cn(CCCCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C60H79N7O6/c1-5-42-39-65-33-28-44(42)35-55(65)59(49-26-30-61-53-24-22-47(70-3)37-51(49)53)72-57(68)20-16-12-8-7-11-15-19-46-41-67(64-63-46)32-18-14-10-9-13-17-21-58(69)73-60(56-36-45-29-34-66(56)40-43(45)6-2)50-27-31-62-54-25-23-48(71-4)38-52(50)54/h5-6,22-27,30-31,37-38,41-45,55-56,59-60H,1-2,7-21,28-29,32-36,39-40H2,3-4H3/t42-,43-,44-,45-,55-,56-,59+,60+/m0/s1
InChIKeyKAILNJQNHIGTNA-VWTKTFGCSA-N
XLogP11.76
TPSA134.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.33
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCCCc1cn(CCCCCCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(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?
The InChIKey is KAILNJQNHIGTNA-VWTKTFGCSA-N. The full InChI is InChI=1S/C60H79N7O6/c1-5-42-39-65-33-28-44(42)35-55(65)59(49-26-30-61-53-24-22-47(70-3)37-51(49)53)72-57(68)20-16-12-8-7-11-15-19-46-41-67(64-63-46)32-18-14-10-9-13-17-21-58(69)73-60(56-36-45-29-34-66(56)40-43(45)6-2)50-27-31-62-54-25-23-48(71-4)38-52(50)54/h5-6,22-27,30-31,37-38,41-45,55-56,59-60H,1-2,7-21,28-29,32-36,39-40H2,3-4H3/t42-,43-,44-,45-,55-,56-,59+,60+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 994.33 g/mol, XLogP of 11.76, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 70684006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).