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

C23H28N2O2 — CID 68741566

IUPAC4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
SMILESCC#CO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C23H28N2O2/c1-4-12-27-23(22-13-17-9-11-25(22)15-16(17)5-2)19-8-10-24-21-7-6-18(26-3)14-20(19)21/h6-8,10,14,16-17,22-23H,5,9,11,13,15H2,1-3H3/t16-,17-,22-,23+/m0/s1
InChIKeyYROGSRIORXIYMD-BSWISCRUSA-N
MW364.49 g/mol
LogP4.40
Rot. Bonds5

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

4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline (PubChem CID 68741566) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
PubChem CID68741566
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
SMILESCC#CO[C@H](c1ccnc2ccc(OC)cc12)[C@@H]1C[C@@H]2CCN1C[C@@H]2CC
InChIInChI=1S/C23H28N2O2/c1-4-12-27-23(22-13-17-9-11-25(22)15-16(17)5-2)19-8-10-24-21-7-6-18(26-3)14-20(19)21/h6-8,10,14,16-17,22-23H,5,9,11,13,15H2,1-3H3/t16-,17-,22-,23+/m0/s1
InChIKeyYROGSRIORXIYMD-BSWISCRUSA-N
XLogP4.40
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
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
(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
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-pentoxymethyl]-6-methoxyquinoline
CID 18598753
1,4-bis[[(4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 132528393
1,4-bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]phthalazine
CID 11217202

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline (CID 68741566) is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline is CC#CO[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]-prop-1-ynoxymethyl]-6-methoxyquinoline?
The InChIKey is YROGSRIORXIYMD-BSWISCRUSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-12-27-23(22-13-17-9-11-25(22)15-16(17)5-2)19-8-10-24-21-7-6-18(26-3)14-20(19)21/h6-8,10,14,16-17,22-23H,5,9,11,13,15H2,1-3H3/t16-,17-,22-,23+/m0/s1.
What are the key properties of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline?
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline has a molecular weight of 364.49 g/mol, XLogP of 4.40, 5 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]-prop-1-ynoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 68741566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).