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]-quinolin-4-ylmethoxy]methyl]quinoline

C38H42N4O — CID 91482631

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]-quinolin-4-ylmethoxy]methyl]quinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccccc12
InChIInChI=1S/C38H42N4O/c1-3-25-23-41-19-15-27(25)21-35(41)37(31-13-17-39-33-11-7-5-9-29(31)33)43-38(32-14-18-40-34-12-8-6-10-30(32)34)36-22-28-16-20-42(36)24-26(28)4-2/h3-14,17-18,25-28,35-38H,1-2,15-16,19-24H2/t25-,26-,27-,28-,35-,36-,37+,38+/m0/s1
InChIKeyHGZSVSUBRJACBQ-OSUNJFJHSA-N
MW570.78 g/mol
LogP7.37
Rot. Bonds8

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]-quinolin-4-ylmethoxy]methyl]quinoline

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]-quinolin-4-ylmethoxy]methyl]quinoline (PubChem CID 91482631) has the molecular formula C38H42N4O and a molecular weight of 570.78 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]-quinolin-4-ylmethoxy]methyl]quinoline.

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]-quinolin-4-ylmethoxy]methyl]quinoline
PubChem CID91482631
Molecular FormulaC38H42N4O
Molecular Weight570.78 g/mol
Exact Mass570.34
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]-quinolin-4-ylmethoxy]methyl]quinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccccc12
InChIInChI=1S/C38H42N4O/c1-3-25-23-41-19-15-27(25)21-35(41)37(31-13-17-39-33-11-7-5-9-29(31)33)43-38(32-14-18-40-34-12-8-6-10-30(32)34)36-22-28-16-20-42(36)24-26(28)4-2/h3-14,17-18,25-28,35-38H,1-2,15-16,19-24H2/t25-,26-,27-,28-,35-,36-,37+,38+/m0/s1
InChIKeyHGZSVSUBRJACBQ-OSUNJFJHSA-N
XLogP7.37
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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]-quinolin-4-ylmethoxy]methyl]quinoline with MolForge

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Related Compounds

Cinchonidine
CID 101744
Cinchonine
CID 90454
(5-Ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 101711
Alpha-quinidine
CID 2757
Hydrocinchonine, (+)-
CID 11630759
Dihydrocinchonidine
CID 6914728
(9R)-Cinchonan-9-ol
CID 5702153
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 443155
Cinchonine Sulfate
CID 11948449
Cinchonidine sulfate
CID 57383488
Cinchonine Hydrochloride
CID 90453
(R)-Quinolin-4-yl((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methyl acetate
CID 16663534

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]-quinolin-4-ylmethoxy]methyl]quinoline?
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]-quinolin-4-ylmethoxy]methyl]quinoline (CID 91482631) 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]-quinolin-4-ylmethoxy]methyl]quinoline.
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]-quinolin-4-ylmethoxy]methyl]quinoline?
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]-quinolin-4-ylmethoxy]methyl]quinoline is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2C=C)c1ccnc2ccccc12.
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]-quinolin-4-ylmethoxy]methyl]quinoline?
The InChIKey is HGZSVSUBRJACBQ-OSUNJFJHSA-N. The full InChI is InChI=1S/C38H42N4O/c1-3-25-23-41-19-15-27(25)21-35(41)37(31-13-17-39-33-11-7-5-9-29(31)33)43-38(32-14-18-40-34-12-8-6-10-30(32)34)36-22-28-16-20-42(36)24-26(28)4-2/h3-14,17-18,25-28,35-38H,1-2,15-16,19-24H2/t25-,26-,27-,28-,35-,36-,37+,38+/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]-quinolin-4-ylmethoxy]methyl]quinoline?
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]-quinolin-4-ylmethoxy]methyl]quinoline has a molecular weight of 570.78 g/mol, XLogP of 7.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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]-quinolin-4-ylmethoxy]methyl]quinoline is sourced from PubChem (CID 91482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).