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

C20H26N2O2 — CID 44522664

IUPAC[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2C(O)c1cc(OC)nc2ccccc12
InChIInChI=1S/C20H26N2O2/c1-3-13-12-22-9-8-14(13)10-18(22)20(23)16-11-19(24-2)21-17-7-5-4-6-15(16)17/h4-7,11,13-14,18,20,23H,3,8-10,12H2,1-2H3/t13-,14-,18-,20?/m0/s1
InChIKeySOJFBWWZAIDHFE-DMNKHUFASA-N
MW326.44 g/mol
LogP3.40
Rot. Bonds4

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

[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol (PubChem CID 44522664) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol
PubChem CID44522664
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2C(O)c1cc(OC)nc2ccccc12
InChIInChI=1S/C20H26N2O2/c1-3-13-12-22-9-8-14(13)10-18(22)20(23)16-11-19(24-2)21-17-7-5-4-6-15(16)17/h4-7,11,13-14,18,20,23H,3,8-10,12H2,1-2H3/t13-,14-,18-,20?/m0/s1
InChIKeySOJFBWWZAIDHFE-DMNKHUFASA-N
XLogP3.40
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol?
The IUPAC name of [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol (CID 44522664) is [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol?
The canonical SMILES for [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol is CC[C@H]1CN2CC[C@H]1C[C@H]2C(O)c1cc(OC)nc2ccccc12.
What is the InChIKey of [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol?
The InChIKey is SOJFBWWZAIDHFE-DMNKHUFASA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-13-12-22-9-8-14(13)10-18(22)20(23)16-11-19(24-2)21-17-7-5-4-6-15(16)17/h4-7,11,13-14,18,20,23H,3,8-10,12H2,1-2H3/t13-,14-,18-,20?/m0/s1.
What are the key properties of [(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol?
[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol has a molecular weight of 326.44 g/mol, XLogP of 3.40, 4 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-1-azabicyclo[2.2.2]octan-2-yl]-(2-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 44522664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).