[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

C20H29BN2O2 — CID 139144867

IUPAC[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N@@+]12CC[C@@H](C[C@H]1[C@H](O)c1ccnc3ccc(OC)cc13)[C@@H](CC)C2
InChIInChI=1S/C20H29BN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2,21H3/t13-,14-,19-,20+,23+/m0/s1
InChIKeyLPJLMNWTDYYVIR-JTPGJWQASA-N
MW340.28 g/mol
LogP2.19
Rot. Bonds4

About [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide

[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (PubChem CID 139144867) has the molecular formula C20H29BN2O2 and a molecular weight of 340.28 g/mol. Its IUPAC name is [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.

Molecular Properties

Compound Name[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
PubChem CID139144867
Molecular FormulaC20H29BN2O2
Molecular Weight340.28 g/mol
Exact Mass340.23
IUPAC Name[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
SMILES[BH3-][N@@+]12CC[C@@H](C[C@H]1[C@H](O)c1ccnc3ccc(OC)cc13)[C@@H](CC)C2
InChIInChI=1S/C20H29BN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2,21H3/t13-,14-,19-,20+,23+/m0/s1
InChIKeyLPJLMNWTDYYVIR-JTPGJWQASA-N
XLogP2.19
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 177422827
(S)-[(1S,2R,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol iodide
CID 23622708
(R)-[(1S,2S,4S,5R)-5-ethenyl-1-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 102587089
(S)-[(2R,4S,5R)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 10315094
CID 139144868
CID 139144868
(S)-[(2S)-5-ethenyl-1-methyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol chloride
CID 3033239
(1-amino-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
CID 134123129
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The IUPAC name of [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide (CID 139144867) is [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide.
What is the SMILES notation for [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The canonical SMILES for [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is [BH3-][N@@+]12CC[C@@H](C[C@H]1[C@H](O)c1ccnc3ccc(OC)cc13)[C@@H](CC)C2.
What is the InChIKey of [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
The InChIKey is LPJLMNWTDYYVIR-JTPGJWQASA-N. The full InChI is InChI=1S/C20H29BN2O2/c1-3-13-12-23(21)9-7-14(13)10-19(23)20(24)16-6-8-22-18-5-4-15(25-2)11-17(16)18/h4-6,8,11,13-14,19-20,24H,3,7,9-10,12H2,1-2,21H3/t13-,14-,19-,20+,23+/m0/s1.
What are the key properties of [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide?
[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide has a molecular weight of 340.28 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide is sourced from PubChem (CID 139144867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).