(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine

C20H27N3O — CID 171780647

IUPAC(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2NCc1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H27N3O/c1-3-14-13-23-9-7-15(14)10-20(23)22-12-16-6-8-21-19-5-4-17(24-2)11-18(16)19/h4-6,8,11,14-15,20,22H,3,7,9-10,12-13H2,1-2H3/t14-,15-,20-/m0/s1
InChIKeyWJSYEGJZHFKKSB-AVYPCKFXSA-N
MW325.46 g/mol
LogP3.41
Rot. Bonds5

About (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine

(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine (PubChem CID 171780647) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine.

Molecular Properties

Compound Name(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
PubChem CID171780647
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2NCc1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H27N3O/c1-3-14-13-23-9-7-15(14)10-20(23)22-12-16-6-8-21-19-5-4-17(24-2)11-18(16)19/h4-6,8,11,14-15,20,22H,3,7,9-10,12-13H2,1-2H3/t14-,15-,20-/m0/s1
InChIKeyWJSYEGJZHFKKSB-AVYPCKFXSA-N
XLogP3.41
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine with MolForge

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Related Compounds

(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydron;bromide
CID 74765327
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876
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
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
CID 68741566

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The IUPAC name of (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine (CID 171780647) is (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine.
What is the SMILES notation for (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The canonical SMILES for (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine is CC[C@H]1CN2CC[C@H]1C[C@H]2NCc1ccnc2ccc(OC)cc12.
What is the InChIKey of (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
The InChIKey is WJSYEGJZHFKKSB-AVYPCKFXSA-N. The full InChI is InChI=1S/C20H27N3O/c1-3-14-13-23-9-7-15(14)10-20(23)22-12-16-6-8-21-19-5-4-17(24-2)11-18(16)19/h4-6,8,11,14-15,20,22H,3,7,9-10,12-13H2,1-2H3/t14-,15-,20-/m0/s1.
What are the key properties of (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine?
(2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine has a molecular weight of 325.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-5-ethyl-N-[(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-2-amine is sourced from PubChem (CID 171780647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).