4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol

C26H28N2O2 — CID 11625497

IUPAC4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
SMILESC=CC1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C26H28N2O2/c1-2-19-16-28-13-11-20(19)14-25(28)26(30-17-18-6-4-3-5-7-18)22-10-12-27-24-9-8-21(29)15-23(22)24/h2-10,12,15,19-20,25-26,29H,1,11,13-14,16-17H2/t19?,20-,25+,26-/m0/s1
InChIKeyHFSYPELWEAKVJH-SOYKVOJMSA-N
MW400.52 g/mol
LogP5.09
Rot. Bonds6

About 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol

4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol (PubChem CID 11625497) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
PubChem CID11625497
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
SMILESC=CC1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C26H28N2O2/c1-2-19-16-28-13-11-20(19)14-25(28)26(30-17-18-6-4-3-5-7-18)22-10-12-27-24-9-8-21(29)15-23(22)24/h2-10,12,15,19-20,25-26,29H,1,11,13-14,16-17H2/t19?,20-,25+,26-/m0/s1
InChIKeyHFSYPELWEAKVJH-SOYKVOJMSA-N
XLogP5.09
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol with MolForge

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Related Compounds

4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
CID 50922952
4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol
CID 53309625
4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
CID 164681191
8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
CID 137284911
4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine
CID 146165014
4-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 825910
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-yl]thiourea
CID 132600850
tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
CID 102177046
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
CID 163358543
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
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 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?
The IUPAC name of 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol (CID 11625497) is 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol.
What is the SMILES notation for 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?
The canonical SMILES for 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol is C=CC1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccccc1)c1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?
The InChIKey is HFSYPELWEAKVJH-SOYKVOJMSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-2-19-16-28-13-11-20(19)14-25(28)26(30-17-18-6-4-3-5-7-18)22-10-12-27-24-9-8-21(29)15-23(22)24/h2-10,12,15,19-20,25-26,29H,1,11,13-14,16-17H2/t19?,20-,25+,26-/m0/s1.
What are the key properties of 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol?
4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol has a molecular weight of 400.52 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol is sourced from PubChem (CID 11625497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).