[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate

C24H31N2O2+ — CID 11891364

IUPAC[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/p+1/t17-,18-,22-,24+/m0/s1
InChIKeyLDLALKASHAUVJX-LOUMEOBWSA-O
MW379.52 g/mol
LogP3.49
Rot. Bonds7

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate (PubChem CID 11891364) has the molecular formula C24H31N2O2+ and a molecular weight of 379.52 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
PubChem CID11891364
Molecular FormulaC24H31N2O2+
Molecular Weight379.52 g/mol
Exact Mass379.24
IUPAC Name[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
SMILESC=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12
InChIInChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/p+1/t17-,18-,22-,24+/m0/s1
InChIKeyLDLALKASHAUVJX-LOUMEOBWSA-O
XLogP3.49
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 7002514
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871688
[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871686
(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 164680552
(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 1248596
[(R)-[(2R,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 18390025
[(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] benzoate
CID 18390430
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610
4-[(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939609
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate (CID 11891364) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate is C=C[C@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](OC(=O)CCCC)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
The InChIKey is LDLALKASHAUVJX-LOUMEOBWSA-O. The full InChI is InChI=1S/C24H30N2O2/c1-3-5-10-23(27)28-24(20-11-13-25-21-9-7-6-8-19(20)21)22-15-18-12-14-26(22)16-17(18)4-2/h4,6-9,11,13,17-18,22,24H,2-3,5,10,12,14-16H2,1H3/p+1/t17-,18-,22-,24+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate?
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate has a molecular weight of 379.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate is sourced from PubChem (CID 11891364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).