2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one

C29H34N2O2 — CID 102215392

IUPAC2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(C)(C)C(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C29H34N2O2/c1-4-20-19-31-17-15-22(20)18-26(31)27(24-14-16-30-25-13-9-8-12-23(24)25)33-29(2,3)28(32)21-10-6-5-7-11-21/h5-14,16,20,22,26-27H,4,15,17-19H2,1-3H3/t20-,22-,26+,27-/m0/s1
InChIKeySLOQZBAFEXGTAG-AREROMISSA-N
MW442.60 g/mol
LogP6.07
Rot. Bonds7

About 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one

2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one (PubChem CID 102215392) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
PubChem CID102215392
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(C)(C)C(=O)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C29H34N2O2/c1-4-20-19-31-17-15-22(20)18-26(31)27(24-14-16-30-25-13-9-8-12-23(24)25)33-29(2,3)28(32)21-10-6-5-7-11-21/h5-14,16,20,22,26-27H,4,15,17-19H2,1-3H3/t20-,22-,26+,27-/m0/s1
InChIKeySLOQZBAFEXGTAG-AREROMISSA-N
XLogP6.07
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
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
(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
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline;4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline
CID 162023827
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;dihydrochloride
CID 138319522
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one?
The IUPAC name of 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) is 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one.
What is the SMILES notation for 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one?
The canonical SMILES for 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one is CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(C)(C)C(=O)c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one?
The InChIKey is SLOQZBAFEXGTAG-AREROMISSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-4-20-19-31-17-15-22(20)18-26(31)27(24-14-16-30-25-13-9-8-12-23(24)25)33-29(2,3)28(32)21-10-6-5-7-11-21/h5-14,16,20,22,26-27H,4,15,17-19H2,1-3H3/t20-,22-,26+,27-/m0/s1.
What are the key properties of 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one?
2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one has a molecular weight of 442.60 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one is sourced from PubChem (CID 102215392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).