8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol

C27H29NO2 — CID 137284911

IUPAC8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](OCc1ccccc1)c1cccc2ccc(O)cc12
InChIInChI=1S/C27H29NO2/c1-2-20-17-28-14-13-22(20)15-26(28)27(30-18-19-7-4-3-5-8-19)24-10-6-9-21-11-12-23(29)16-25(21)24/h2-12,16,20,22,26-27,29H,1,13-15,17-18H2/t20?,22?,26-,27-/m0/s1
InChIKeyRLKUUUOERNVEIR-KFFAGCAXSA-N
MW399.53 g/mol
LogP5.70
Rot. Bonds6

About 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol

8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol (PubChem CID 137284911) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol.

Molecular Properties

Compound Name8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
PubChem CID137284911
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
SMILESC=CC1CN2CCC1C[C@H]2[C@@H](OCc1ccccc1)c1cccc2ccc(O)cc12
InChIInChI=1S/C27H29NO2/c1-2-20-17-28-14-13-22(20)15-26(28)27(30-18-19-7-4-3-5-8-19)24-10-6-9-21-11-12-23(29)16-25(21)24/h2-12,16,20,22,26-27,29H,1,13-15,17-18H2/t20?,22?,26-,27-/m0/s1
InChIKeyRLKUUUOERNVEIR-KFFAGCAXSA-N
XLogP5.70
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.70
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

4-[(S)-[(2R,4S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
CID 11625497
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
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
(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(7-methoxynaphthalen-1-yl)methanol
CID 130217385
4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine
CID 146165014
tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
CID 102177046
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
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
4-[(R)-(6-chloro-2,5-diphenylpyrimidin-4-yl)oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
CID 102197560

Frequently Asked Questions

What is the IUPAC name of 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol?
The IUPAC name of 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol (CID 137284911) is 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol.
What is the SMILES notation for 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol?
The canonical SMILES for 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol is C=CC1CN2CCC1C[C@H]2[C@@H](OCc1ccccc1)c1cccc2ccc(O)cc12.
What is the InChIKey of 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol?
The InChIKey is RLKUUUOERNVEIR-KFFAGCAXSA-N. The full InChI is InChI=1S/C27H29NO2/c1-2-20-17-28-14-13-22(20)15-26(28)27(30-18-19-7-4-3-5-8-19)24-10-6-9-21-11-12-23(29)16-25(21)24/h2-12,16,20,22,26-27,29H,1,13-15,17-18H2/t20?,22?,26-,27-/m0/s1.
What are the key properties of 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol?
8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol has a molecular weight of 399.53 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol is sourced from PubChem (CID 137284911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).