[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

C25H33N3O3 — CID 101354812

IUPAC[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H33N3O3/c1-6-16-15-28-12-10-17(16)13-22(28)23(31-24(29)27-25(2,3)4)19-9-11-26-21-8-7-18(30-5)14-20(19)21/h6-9,11,14,16-17,22-23H,1,10,12-13,15H2,2-5H3,(H,27,29)/t16-,17-,22-,23-/m0/s1
InChIKeyIPPWGLLZPBKGPB-DODAUVCRSA-N
MW423.56 g/mol
LogP4.71
Rot. Bonds5

About [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate

[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (PubChem CID 101354812) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
PubChem CID101354812
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H33N3O3/c1-6-16-15-28-12-10-17(16)13-22(28)23(31-24(29)27-25(2,3)4)19-9-11-26-21-8-7-18(30-5)14-20(19)21/h6-9,11,14,16-17,22-23H,1,10,12-13,15H2,2-5H3,(H,27,29)/t16-,17-,22-,23-/m0/s1
InChIKeyIPPWGLLZPBKGPB-DODAUVCRSA-N
XLogP4.71
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.71
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)-[6-(2,2-dimethylpropoxy)quinolin-4-yl]-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] N-tert-butylcarbamate
CID 102271023
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-prop-2-enylcarbamate
CID 54428215
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
CID 67754691
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate
CID 101063010
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate
CID 162020810
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid
CID 67163146
2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid
CID 102017549

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The IUPAC name of [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate (CID 101354812) is [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate.
What is the SMILES notation for [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The canonical SMILES for [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)NC(C)(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
The InChIKey is IPPWGLLZPBKGPB-DODAUVCRSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-6-16-15-28-12-10-17(16)13-22(28)23(31-24(29)27-25(2,3)4)19-9-11-26-21-8-7-18(30-5)14-20(19)21/h6-9,11,14,16-17,22-23H,1,10,12-13,15H2,2-5H3,(H,27,29)/t16-,17-,22-,23-/m0/s1.
What are the key properties of [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate?
[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate has a molecular weight of 423.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate is sourced from PubChem (CID 101354812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).