[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate

C23H26N2O2 — CID 2829152

IUPAC[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
SMILESC=CC1CN2CCC1CC2C(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
InChIKeyLZEIKPVKWHAHNK-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.13
Rot. Bonds5

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate (PubChem CID 2829152) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
PubChem CID2829152
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
SMILESC=CC1CN2CCC1CC2C(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
InChIKeyLZEIKPVKWHAHNK-UHFFFAOYSA-N
XLogP4.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate with MolForge

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Related Compounds

[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
CID 5018597
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
CID 11895344
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 10981578
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 11760494
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360

Frequently Asked Questions

What is the IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate (CID 2829152) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate.
What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate is C=CC1CN2CCC1CC2C(OC(=O)C1CC1)c1ccnc2ccccc12.
What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate?
The InChIKey is LZEIKPVKWHAHNK-UHFFFAOYSA-N. 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.
What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate?
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate has a molecular weight of 362.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate is sourced from PubChem (CID 2829152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).