[(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

C54H67N7O6 — CID 70681886

IUPAC[(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
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C54H67N7O6/c1-5-36-33-59-27-22-38(36)29-49(59)53(43-20-24-55-47-18-16-41(64-3)31-45(43)47)66-51(62)14-10-8-7-9-13-40-35-61(58-57-40)26-12-11-15-52(63)67-54(50-30-39-23-28-60(50)34-37(39)6-2)44-21-25-56-48-19-17-42(65-4)32-46(44)48/h5-6,16-21,24-25,31-32,35-39,49-50,53-54H,1-2,7-15,22-23,26-30,33-34H2,3-4H3/t36-,37-,38-,39-,49-,50-,53+,54+/m0/s1
InChIKeyKIFIPJRMORLGDJ-CDHSKXSJSA-N
MW910.17 g/mol
LogP9.42
Rot. Bonds22

About [(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

[(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 (PubChem CID 70681886) has the molecular formula C54H67N7O6 and a molecular weight of 910.17 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] 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.

Molecular Properties

Compound Name[(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
PubChem CID70681886
Molecular FormulaC54H67N7O6
Molecular Weight910.17 g/mol
Exact Mass909.52
IUPAC Name[(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
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCC(=O)O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)nn1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C54H67N7O6/c1-5-36-33-59-27-22-38(36)29-49(59)53(43-20-24-55-47-18-16-41(64-3)31-45(43)47)66-51(62)14-10-8-7-9-13-40-35-61(58-57-40)26-12-11-15-52(63)67-54(50-30-39-23-28-60(50)34-37(39)6-2)44-21-25-56-48-19-17-42(65-4)32-46(44)48/h5-6,16-21,24-25,31-32,35-39,49-50,53-54H,1-2,7-15,22-23,26-30,33-34H2,3-4H3/t36-,37-,38-,39-,49-,50-,53+,54+/m0/s1
InChIKeyKIFIPJRMORLGDJ-CDHSKXSJSA-N
XLogP9.42
TPSA134.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.17
LogP ≤ 59.42
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] 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 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] 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?
The IUPAC name of [(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) is [(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.
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] 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?
The canonical SMILES for [(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 is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCCCCc1cn(CCCCC(=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] 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?
The InChIKey is KIFIPJRMORLGDJ-CDHSKXSJSA-N. The full InChI is InChI=1S/C54H67N7O6/c1-5-36-33-59-27-22-38(36)29-49(59)53(43-20-24-55-47-18-16-41(64-3)31-45(43)47)66-51(62)14-10-8-7-9-13-40-35-61(58-57-40)26-12-11-15-52(63)67-54(50-30-39-23-28-60(50)34-37(39)6-2)44-21-25-56-48-19-17-42(65-4)32-46(44)48/h5-6,16-21,24-25,31-32,35-39,49-50,53-54H,1-2,7-15,22-23,26-30,33-34H2,3-4H3/t36-,37-,38-,39-,49-,50-,53+,54+/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] 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?
[(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 has a molecular weight of 910.17 g/mol, XLogP of 9.42, 22 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] 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 is sourced from PubChem (CID 70681886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).