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

C30H36N2O2 — CID 50922952

IUPAC4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccc(C(C)(C)C)cc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C30H36N2O2/c1-5-21-18-32-15-13-22(21)16-28(32)29(25-12-14-31-27-11-10-24(33)17-26(25)27)34-19-20-6-8-23(9-7-20)30(2,3)4/h5-12,14,17,21-22,28-29,33H,1,13,15-16,18-19H2,2-4H3/t21-,22-,28+,29-/m0/s1
InChIKeyFAGHOPSANRASSJ-RGTUZWOVSA-N
MW456.63 g/mol
LogP6.39
Rot. Bonds6

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

4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol (PubChem CID 50922952) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
PubChem CID50922952
Molecular FormulaC30H36N2O2
Molecular Weight456.63 g/mol
Exact Mass456.28
IUPAC Name4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccc(C(C)(C)C)cc1)c1ccnc2ccc(O)cc12
InChIInChI=1S/C30H36N2O2/c1-5-21-18-32-15-13-22(21)16-28(32)29(25-12-14-31-27-11-10-24(33)17-26(25)27)34-19-20-6-8-23(9-7-20)30(2,3)4/h5-12,14,17,21-22,28-29,33H,1,13,15-16,18-19H2,2-4H3/t21-,22-,28+,29-/m0/s1
InChIKeyFAGHOPSANRASSJ-RGTUZWOVSA-N
XLogP6.39
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(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
8-[(S)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]naphthalen-2-ol
CID 137284911
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
2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine
CID 89185204
[(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

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The IUPAC name of 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) is 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol.
What is the SMILES notation for 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The canonical SMILES for 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OCc1ccc(C(C)(C)C)cc1)c1ccnc2ccc(O)cc12.
What is the InChIKey of 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
The InChIKey is FAGHOPSANRASSJ-RGTUZWOVSA-N. The full InChI is InChI=1S/C30H36N2O2/c1-5-21-18-32-15-13-22(21)16-28(32)29(25-12-14-31-27-11-10-24(33)17-26(25)27)34-19-20-6-8-23(9-7-20)30(2,3)4/h5-12,14,17,21-22,28-29,33H,1,13,15-16,18-19H2,2-4H3/t21-,22-,28+,29-/m0/s1.
What are the key properties of 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol?
4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol has a molecular weight of 456.63 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-tert-butylphenyl)methoxy-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol is sourced from PubChem (CID 50922952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).