[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate

C24H30N2O2 — CID 10785928

IUPAC[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
SMILESC=CCCC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-4-5-8-19-16-26-14-12-18(19)15-23(26)24(28-17(2)27)21-11-13-25-22-10-7-6-9-20(21)22/h3,6-7,9-11,13,18-19,23-24H,1,4-5,8,12,14-16H2,2H3/t18-,19+,23+,24+/m0/s1
InChIKeyAWMBQCBNCCOWQK-PLXZFBFJSA-N
MW378.52 g/mol
LogP4.91
Rot. Bonds7

About [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate

[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate (PubChem CID 10785928) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate.

Molecular Properties

Compound Name[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
PubChem CID10785928
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
SMILESC=CCCC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-4-5-8-19-16-26-14-12-18(19)15-23(26)24(28-17(2)27)21-11-13-25-22-10-7-6-9-20(21)22/h3,6-7,9-11,13,18-19,23-24H,1,4-5,8,12,14-16H2,2H3/t18-,19+,23+,24+/m0/s1
InChIKeyAWMBQCBNCCOWQK-PLXZFBFJSA-N
XLogP4.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
CID 138743523
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-fluoroquinolin-4-yl)methyl] acetate
CID 88989171
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 134855537

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The IUPAC name of [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate (CID 10785928) is [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate.
What is the SMILES notation for [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The canonical SMILES for [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate is C=CCCC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(C)=O)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The InChIKey is AWMBQCBNCCOWQK-PLXZFBFJSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-3-4-5-8-19-16-26-14-12-18(19)15-23(26)24(28-17(2)27)21-11-13-25-22-10-7-6-9-20(21)22/h3,6-7,9-11,13,18-19,23-24H,1,4-5,8,12,14-16H2,2H3/t18-,19+,23+,24+/m0/s1.
What are the key properties of [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate has a molecular weight of 378.52 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate is sourced from PubChem (CID 10785928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).