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

C30H30N2O2 — CID 53309625

IUPAC4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(O)cc12
InChIInChI=1S/C30H30N2O2/c1-2-20-18-32-15-13-22(20)16-29(32)30(26-12-14-31-28-11-10-24(33)17-27(26)28)34-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-12,14,17,20,22,29-30,33H,1,13,15-16,18-19H2/t20-,22-,29+,30-/m0/s1
InChIKeyQLOHWTGSVUMFPG-SIWWEPCFSA-N
MW450.58 g/mol
LogP6.25
Rot. Bonds6

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

4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol (PubChem CID 53309625) has the molecular formula C30H30N2O2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol
PubChem CID53309625
Molecular FormulaC30H30N2O2
Molecular Weight450.58 g/mol
Exact Mass450.23
IUPAC Name4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(O)cc12
InChIInChI=1S/C30H30N2O2/c1-2-20-18-32-15-13-22(20)16-29(32)30(26-12-14-31-28-11-10-24(33)17-27(26)28)34-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-12,14,17,20,22,29-30,33H,1,13,15-16,18-19H2/t20-,22-,29+,30-/m0/s1
InChIKeyQLOHWTGSVUMFPG-SIWWEPCFSA-N
XLogP6.25
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 56.25
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,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol with MolForge

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Related Compounds

4-[(S)-anthracen-9-ylmethoxy-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
CID 164681191
4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
CID 11625497
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-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 825910
8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
CID 137284911
[(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
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
(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

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol?
The IUPAC name of 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol (CID 53309625) is 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol.
What is the SMILES notation for 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol?
The canonical SMILES for 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1cccc2ccccc12)c1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol?
The InChIKey is QLOHWTGSVUMFPG-SIWWEPCFSA-N. The full InChI is InChI=1S/C30H30N2O2/c1-2-20-18-32-15-13-22(20)16-29(32)30(26-12-14-31-28-11-10-24(33)17-27(26)28)34-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-12,14,17,20,22,29-30,33H,1,13,15-16,18-19H2/t20-,22-,29+,30-/m0/s1.
What are the key properties of 4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol?
4-[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol has a molecular weight of 450.58 g/mol, XLogP of 6.25, 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,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(naphthalen-1-ylmethoxy)methyl]quinolin-6-ol is sourced from PubChem (CID 53309625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).