4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline

C32H34N2O — CID 102444284

IUPAC4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C32H34N2O/c1-2-24-21-34-18-17-26(24)19-31(34)32(35-22-23-11-5-3-6-12-23)28-20-30(25-13-7-4-8-14-25)33-29-16-10-9-15-27(28)29/h3-16,20,24,26,31-32H,2,17-19,21-22H2,1H3/t24-,26-,31+,32-/m0/s1
InChIKeyWCWGUYNKMWXNMS-BJKAILTGSA-N
MW462.64 g/mol
LogP7.28
Rot. Bonds7

About 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline

4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline (PubChem CID 102444284) has the molecular formula C32H34N2O and a molecular weight of 462.64 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline.

Molecular Properties

Compound Name4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline
PubChem CID102444284
Molecular FormulaC32H34N2O
Molecular Weight462.64 g/mol
Exact Mass462.27
IUPAC Name4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C32H34N2O/c1-2-24-21-34-18-17-26(24)19-31(34)32(35-22-23-11-5-3-6-12-23)28-20-30(25-13-7-4-8-14-25)33-29-16-10-9-15-27(28)29/h3-16,20,24,26,31-32H,2,17-19,21-22H2,1H3/t24-,26-,31+,32-/m0/s1
InChIKeyWCWGUYNKMWXNMS-BJKAILTGSA-N
XLogP7.28
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline with MolForge

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Related Compounds

4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 22216751
[4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(naphthalen-1-ylmethoxy)methyl]quinolin-6-yl] hypoiodite
CID 58534993
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
4-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
CID 16680455
(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087
(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 682015
bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 134855537
bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 11445834
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;dihydrochloride
CID 138319522
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol
CID 44535776

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline?
The IUPAC name of 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline (CID 102444284) is 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline.
What is the SMILES notation for 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline?
The canonical SMILES for 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline is CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline?
The InChIKey is WCWGUYNKMWXNMS-BJKAILTGSA-N. The full InChI is InChI=1S/C32H34N2O/c1-2-24-21-34-18-17-26(24)19-31(34)32(35-22-23-11-5-3-6-12-23)28-20-30(25-13-7-4-8-14-25)33-29-16-10-9-15-27(28)29/h3-16,20,24,26,31-32H,2,17-19,21-22H2,1H3/t24-,26-,31+,32-/m0/s1.
What are the key properties of 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline?
4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline has a molecular weight of 462.64 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline is sourced from PubChem (CID 102444284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).