4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid

C23H26N2O4 — CID 1068909

IUPAC4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12
InChIInChI=1S/C23H26N2O4/c1-2-15-14-25-12-10-16(15)13-20(25)23(29-22(28)8-7-21(26)27)18-9-11-24-19-6-4-3-5-17(18)19/h2-6,9,11,15-16,20,23H,1,7-8,10,12-14H2,(H,26,27)/t15-,16+,20+,23-/m0/s1
InChIKeyPONBXSSHHMVDIH-ZSRQGECASA-N
MW394.47 g/mol
LogP3.58
Rot. Bonds7

About 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid

4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid (PubChem CID 1068909) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
PubChem CID1068909
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12
InChIInChI=1S/C23H26N2O4/c1-2-15-14-25-12-10-16(15)13-20(25)23(29-22(28)8-7-21(26)27)18-9-11-24-19-6-4-3-5-17(18)19/h2-6,9,11,15-16,20,23H,1,7-8,10,12-14H2,(H,26,27)/t15-,16+,20+,23-/m0/s1
InChIKeyPONBXSSHHMVDIH-ZSRQGECASA-N
XLogP3.58
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
[(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
tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
CID 102177046
[(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
4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
CID 11625497
(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 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid (CID 1068909) is 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid is C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)CCC(=O)O)c1ccnc2ccccc12.
What is the InChIKey of 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid?
The InChIKey is PONBXSSHHMVDIH-ZSRQGECASA-N. The full InChI is InChI=1S/C23H26N2O4/c1-2-15-14-25-12-10-16(15)13-20(25)23(29-22(28)8-7-21(26)27)18-9-11-24-19-6-4-3-5-17(18)19/h2-6,9,11,15-16,20,23H,1,7-8,10,12-14H2,(H,26,27)/t15-,16+,20+,23-/m0/s1.
What are the key properties of 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid?
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid has a molecular weight of 394.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 1068909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).