4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline

C37H36N2O — CID 124832840

IUPAC4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
SMILESC=C[C@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@H]2C=C
InChIInChI=1S/C37H36N2O/c1-3-25-24-39-20-18-26(25)22-36(39)37(33-17-19-38-35-16-10-9-15-32(33)35)40-29(4-2)23-34-30-13-7-5-11-27(30)21-28-12-6-8-14-31(28)34/h3-17,19,21,25-26,29,36-37H,1-2,18,20,22-24H2/t25-,26-,29-,36+,37-/m1/s1
InChIKeyJLHIGLVWIHBWSL-FBPWIKRBSA-N
MW524.71 g/mol
LogP8.29
Rot. Bonds8

About 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline

4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline (PubChem CID 124832840) has the molecular formula C37H36N2O and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

Molecular Properties

Compound Name4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
PubChem CID124832840
Molecular FormulaC37H36N2O
Molecular Weight524.71 g/mol
Exact Mass524.28
IUPAC Name4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
SMILESC=C[C@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@H]2C=C
InChIInChI=1S/C37H36N2O/c1-3-25-24-39-20-18-26(25)22-36(39)37(33-17-19-38-35-16-10-9-15-32(33)35)40-29(4-2)23-34-30-13-7-5-11-27(30)21-28-12-6-8-14-31(28)34/h3-17,19,21,25-26,29,36-37H,1-2,18,20,22-24H2/t25-,26-,29-,36+,37-/m1/s1
InChIKeyJLHIGLVWIHBWSL-FBPWIKRBSA-N
XLogP8.29
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
CID 164681191
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol
CID 53309625
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
CID 102177046
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 11760494
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 10981578
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The IUPAC name of 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline (CID 124832840) is 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline.
What is the SMILES notation for 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The canonical SMILES for 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline is C=C[C@H](Cc1c2ccccc2cc2ccccc12)O[C@H](c1ccnc2ccccc12)[C@@H]1C[C@H]2CCN1C[C@H]2C=C.
What is the InChIKey of 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
The InChIKey is JLHIGLVWIHBWSL-FBPWIKRBSA-N. The full InChI is InChI=1S/C37H36N2O/c1-3-25-24-39-20-18-26(25)22-36(39)37(33-17-19-38-35-16-10-9-15-32(33)35)40-29(4-2)23-34-30-13-7-5-11-27(30)21-28-12-6-8-14-31(28)34/h3-17,19,21,25-26,29,36-37H,1-2,18,20,22-24H2/t25-,26-,29-,36+,37-/m1/s1.
What are the key properties of 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?
4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline has a molecular weight of 524.71 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S)-1-anthracen-9-ylbut-3-en-2-yl]oxy-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline is sourced from PubChem (CID 124832840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).