4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline

C40H46N4O3 — CID 18652763

IUPAC4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C40H46N4O3/c1-5-25-23-43-17-13-27(25)19-37(43)39(31-11-15-41-35-9-7-29(45-3)21-33(31)35)47-40(38-20-28-14-18-44(38)24-26(28)6-2)32-12-16-42-36-10-8-30(46-4)22-34(32)36/h5-12,15-16,21-22,25-28,37-40H,1-2,13-14,17-20,23-24H2,3-4H3/t25-,26-,27-,28-,37-,38-,39+,40+/m0/s1
InChIKeyAUZPYOVUBBXUNA-OGBHYEAZSA-N
MW630.83 g/mol
LogP7.39
Rot. Bonds10

About 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline

4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline (PubChem CID 18652763) has the molecular formula C40H46N4O3 and a molecular weight of 630.83 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline
PubChem CID18652763
Molecular FormulaC40H46N4O3
Molecular Weight630.83 g/mol
Exact Mass630.36
IUPAC Name4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C40H46N4O3/c1-5-25-23-43-17-13-27(25)19-37(43)39(31-11-15-41-35-9-7-29(45-3)21-33(31)35)47-40(38-20-28-14-18-44(38)24-26(28)6-2)32-12-16-42-36-10-8-30(46-4)22-34(32)36/h5-12,15-16,21-22,25-28,37-40H,1-2,13-14,17-20,23-24H2,3-4H3/t25-,26-,27-,28-,37-,38-,39+,40+/m0/s1
InChIKeyAUZPYOVUBBXUNA-OGBHYEAZSA-N
XLogP7.39
TPSA59.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline?
The IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline (CID 18652763) is 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline?
The InChIKey is AUZPYOVUBBXUNA-OGBHYEAZSA-N. The full InChI is InChI=1S/C40H46N4O3/c1-5-25-23-43-17-13-27(25)19-37(43)39(31-11-15-41-35-9-7-29(45-3)21-33(31)35)47-40(38-20-28-14-18-44(38)24-26(28)6-2)32-12-16-42-36-10-8-30(46-4)22-34(32)36/h5-12,15-16,21-22,25-28,37-40H,1-2,13-14,17-20,23-24H2,3-4H3/t25-,26-,27-,28-,37-,38-,39+,40+/m0/s1.
What are the key properties of 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline?
4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline has a molecular weight of 630.83 g/mol, XLogP of 7.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]methyl]-6-methoxyquinoline is sourced from PubChem (CID 18652763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).