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

C23H27N2O2+ — CID 7002514

IUPAC[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
SMILESC=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)C1CC1)c1ccnc2ccccc12
InChIInChI=1S/C23H26N2O2/c1-2-15-14-25-12-10-17(15)13-21(25)22(27-23(26)16-7-8-16)19-9-11-24-20-6-4-3-5-18(19)20/h2-6,9,11,15-17,21-22H,1,7-8,10,12-14H2/p+1/t15-,17+,21-,22-/m1/s1
InChIKeyLZEIKPVKWHAHNK-PMBVPFKGSA-O
MW363.48 g/mol
LogP2.71
Rot. Bonds5

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

[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate (PubChem CID 7002514) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
PubChem CID7002514
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
SMILESC=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)C1CC1)c1ccnc2ccccc12
InChIInChI=1S/C23H26N2O2/c1-2-15-14-25-12-10-17(15)13-21(25)22(27-23(26)16-7-8-16)19-9-11-24-20-6-4-3-5-18(19)20/h2-6,9,11,15-17,21-22H,1,7-8,10,12-14H2/p+1/t15-,17+,21-,22-/m1/s1
InChIKeyLZEIKPVKWHAHNK-PMBVPFKGSA-O
XLogP2.71
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.71
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)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891364
(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)-[(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
[(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
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(R)-[(2R,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 18390025
4-[(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939609
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The IUPAC name of [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate (CID 7002514) is [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate.
What is the SMILES notation for [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The canonical SMILES for [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate is C=C[C@@H]1C[NH+]2CC[C@H]1C[C@@H]2[C@H](OC(=O)C1CC1)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The InChIKey is LZEIKPVKWHAHNK-PMBVPFKGSA-O. The full InChI is InChI=1S/C23H26N2O2/c1-2-15-14-25-12-10-17(15)13-21(25)22(27-23(26)16-7-8-16)19-9-11-24-20-6-4-3-5-18(19)20/h2-6,9,11,15-17,21-22H,1,7-8,10,12-14H2/p+1/t15-,17+,21-,22-/m1/s1.
What are the key properties of [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate?
[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate has a molecular weight of 363.48 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate is sourced from PubChem (CID 7002514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).