[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate

C31H32N2O2 — CID 58697089

IUPAC[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)Cc1ccc2ccccc2c1)c1ccnc2ccccc12
InChIInChI=1S/C31H32N2O2/c1-2-22-20-33-16-14-25(22)19-29(33)31(27-13-15-32-28-10-6-5-9-26(27)28)35-30(34)18-21-11-12-23-7-3-4-8-24(23)17-21/h3-13,15,17,22,25,29,31H,2,14,16,18-20H2,1H3/t22-,25+,29-,31+/m0/s1
InChIKeyIGRVIAZOEZOYOR-XMKYGOQBSA-N
MW464.61 g/mol
LogP6.34
Rot. Bonds6

About [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate

[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate (PubChem CID 58697089) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
PubChem CID58697089
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)Cc1ccc2ccccc2c1)c1ccnc2ccccc12
InChIInChI=1S/C31H32N2O2/c1-2-22-20-33-16-14-25(22)19-29(33)31(27-13-15-32-28-10-6-5-9-26(27)28)35-30(34)18-21-11-12-23-7-3-4-8-24(23)17-21/h3-13,15,17,22,25,29,31H,2,14,16,18-20H2,1H3/t22-,25+,29-,31+/m0/s1
InChIKeyIGRVIAZOEZOYOR-XMKYGOQBSA-N
XLogP6.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
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
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
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
CID 21048924
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 58697136
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
CID 58697141
2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
CID 102215392
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 682015
(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate?
The IUPAC name of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate (CID 58697089) is [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate.
What is the SMILES notation for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate?
The canonical SMILES for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate is CC[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](OC(=O)Cc1ccc2ccccc2c1)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate?
The InChIKey is IGRVIAZOEZOYOR-XMKYGOQBSA-N. The full InChI is InChI=1S/C31H32N2O2/c1-2-22-20-33-16-14-25(22)19-29(33)31(27-13-15-32-28-10-6-5-9-26(27)28)35-30(34)18-21-11-12-23-7-3-4-8-24(23)17-21/h3-13,15,17,22,25,29,31H,2,14,16,18-20H2,1H3/t22-,25+,29-,31+/m0/s1.
What are the key properties of [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate?
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate has a molecular weight of 464.61 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate is sourced from PubChem (CID 58697089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).