2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C36H47N3O4 — CID 67678642

IUPAC2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
InChIInChI=1S/C20H24N2O2.C16H23NO2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13,17-18H,5,10H2,1-4H3/t13-,14-,19+,20-;/m0./s1
InChIKeyLDFPJLIJPUKMAU-VJAUXQICSA-N
MW585.79 g/mol
LogP6.59
Rot. Bonds8

About 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 67678642) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID67678642
Molecular FormulaC36H47N3O4
Molecular Weight585.79 g/mol
Exact Mass585.36
IUPAC Name2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.CCc1cccc2cc(C(O)CNC(C)(C)C)oc12
InChIInChI=1S/C20H24N2O2.C16H23NO2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13,17-18H,5,10H2,1-4H3/t13-,14-,19+,20-;/m0./s1
InChIKeyLDFPJLIJPUKMAU-VJAUXQICSA-N
XLogP6.59
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.79
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 67678642) is 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.CCc1cccc2cc(C(O)CNC(C)(C)C)oc12.
What is the InChIKey of 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is LDFPJLIJPUKMAU-VJAUXQICSA-N. The full InChI is InChI=1S/C20H24N2O2.C16H23NO2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-5-11-7-6-8-12-9-14(19-15(11)12)13(18)10-17-16(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;6-9,13,17-18H,5,10H2,1-4H3/t13-,14-,19+,20-;/m0./s1.
What are the key properties of 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 585.79 g/mol, XLogP of 6.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(7-ethyl-1-benzofuran-2-yl)ethanol;(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 67678642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).