ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate

C25H31N3O5 — CID 67754691

IUPACethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)NCC(=O)OCC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H31N3O5/c1-4-16-15-28-11-9-17(16)12-22(28)24(33-25(30)27-14-23(29)32-5-2)19-8-10-26-21-7-6-18(31-3)13-20(19)21/h4,6-8,10,13,16-17,22,24H,1,5,9,11-12,14-15H2,2-3H3,(H,27,30)/t16?,17?,22?,24-/m0/s1
InChIKeyDBCDCFRXUFZIQM-AXNWUPBJSA-N
MW453.54 g/mol
LogP3.47
Rot. Bonds8

About ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate

ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate (PubChem CID 67754691) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
PubChem CID67754691
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)NCC(=O)OCC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H31N3O5/c1-4-16-15-28-11-9-17(16)12-22(28)24(33-25(30)27-14-23(29)32-5-2)19-8-10-26-21-7-6-18(31-3)13-20(19)21/h4,6-8,10,13,16-17,22,24H,1,5,9,11-12,14-15H2,2-3H3,(H,27,30)/t16?,17?,22?,24-/m0/s1
InChIKeyDBCDCFRXUFZIQM-AXNWUPBJSA-N
XLogP3.47
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid
CID 67163146
[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
CID 91082491
[(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
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(1-adamantyl)carbamate
CID 101063010

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate?
The IUPAC name of ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate (CID 67754691) is ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate.
What is the SMILES notation for ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate?
The canonical SMILES for ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate is C=CC1CN2CCC1CC2[C@@H](OC(=O)NCC(=O)OCC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate?
The InChIKey is DBCDCFRXUFZIQM-AXNWUPBJSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-4-16-15-28-11-9-17(16)12-22(28)24(33-25(30)27-14-23(29)32-5-2)19-8-10-26-21-7-6-18(31-3)13-20(19)21/h4,6-8,10,13,16-17,22,24H,1,5,9,11-12,14-15H2,2-3H3,(H,27,30)/t16?,17?,22?,24-/m0/s1.
What are the key properties of ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate?
ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate has a molecular weight of 453.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]acetate is sourced from PubChem (CID 67754691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).