(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide

C20H29BrN2O3 — CID 6420031

IUPAC(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide
SMILESBr.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O
InChIInChI=1S/C20H26N2O2.BrH.H2O/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;;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H;1H2/t13-,14?,19-,20+;;/m0../s1
InChIKeyIWSVSZYIGVGHCN-RYQNUWOSSA-N
MW425.37 g/mol
LogP3.15
Rot. Bonds4

About (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide

(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide (PubChem CID 6420031) has the molecular formula C20H29BrN2O3 and a molecular weight of 425.37 g/mol. Its IUPAC name is (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide.

Molecular Properties

Compound Name(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide
PubChem CID6420031
Molecular FormulaC20H29BrN2O3
Molecular Weight425.37 g/mol
Exact Mass424.14
IUPAC Name(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide
SMILESBr.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O
InChIInChI=1S/C20H26N2O2.BrH.H2O/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;;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H;1H2/t13-,14?,19-,20+;;/m0../s1
InChIKeyIWSVSZYIGVGHCN-RYQNUWOSSA-N
XLogP3.15
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide?
The IUPAC name of (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide (CID 6420031) is (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide.
What is the SMILES notation for (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide?
The canonical SMILES for (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide is Br.CC[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.
What is the InChIKey of (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide?
The InChIKey is IWSVSZYIGVGHCN-RYQNUWOSSA-N. The full InChI is InChI=1S/C20H26N2O2.BrH.H2O/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;;/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1H;1H2/t13-,14?,19-,20+;;/m0../s1.
What are the key properties of (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide?
(R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide has a molecular weight of 425.37 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrate;hydrobromide is sourced from PubChem (CID 6420031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).