4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline

C25H36N2O2 — CID 18598753

IUPAC4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline
SMILESCCCCCO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C25H36N2O2/c1-4-6-7-14-29-25(24-15-19-11-13-27(24)17-18(19)5-2)21-10-12-26-23-9-8-20(28-3)16-22(21)23/h8-10,12,16,18-19,24-25H,4-7,11,13-15,17H2,1-3H3/t18-,19-,24-,25+/m0/s1
InChIKeyUOPFZKNPMSWSNS-QXVOXHNYSA-N
MW396.58 g/mol
LogP5.61
Rot. Bonds9

About 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline

4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline (PubChem CID 18598753) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline
PubChem CID18598753
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline
SMILESCCCCCO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C25H36N2O2/c1-4-6-7-14-29-25(24-15-19-11-13-27(24)17-18(19)5-2)21-10-12-26-23-9-8-20(28-3)16-22(21)23/h8-10,12,16,18-19,24-25H,4-7,11,13-15,17H2,1-3H3/t18-,19-,24-,25+/m0/s1
InChIKeyUOPFZKNPMSWSNS-QXVOXHNYSA-N
XLogP5.61
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline with MolForge

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Related Compounds

4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-pentoxypentane
CID 70190276
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
(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
1,4-bis[[(4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 132528393

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline (CID 18598753) is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline is CCCCCO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC.
What is the InChIKey of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline?
The InChIKey is UOPFZKNPMSWSNS-QXVOXHNYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-4-6-7-14-29-25(24-15-19-11-13-27(24)17-18(19)5-2)21-10-12-26-23-9-8-20(28-3)16-22(21)23/h8-10,12,16,18-19,24-25H,4-7,11,13-15,17H2,1-3H3/t18-,19-,24-,25+/m0/s1.
What are the key properties of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline?
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline has a molecular weight of 396.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 18598753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).