2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid

C26H33N3O5 — CID 102017549

IUPAC2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)NC(C(=O)O)C(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H33N3O5/c1-5-16-14-29-11-9-17(16)12-22(29)24(34-26(32)28-23(15(2)3)25(30)31)19-8-10-27-21-7-6-18(33-4)13-20(19)21/h5-8,10,13,15-17,22-24H,1,9,11-12,14H2,2-4H3,(H,28,32)(H,30,31)/t16-,17+,22+,23?,24-/m1/s1
InChIKeyICUZQQACIBNTKP-AMSUIXRLSA-N
MW467.57 g/mol
LogP4.02
Rot. Bonds8

About 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid

2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid (PubChem CID 102017549) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid
PubChem CID102017549
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid
SMILESC=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)NC(C(=O)O)C(C)C)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C26H33N3O5/c1-5-16-14-29-11-9-17(16)12-22(29)24(34-26(32)28-23(15(2)3)25(30)31)19-8-10-27-21-7-6-18(33-4)13-20(19)21/h5-8,10,13,15-17,22-24H,1,9,11-12,14H2,2-4H3,(H,28,32)(H,30,31)/t16-,17+,22+,23?,24-/m1/s1
InChIKeyICUZQQACIBNTKP-AMSUIXRLSA-N
XLogP4.02
TPSA100.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812
[(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
[(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
[(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)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
CID 91082491
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] ethyl carbonate
CID 53297453

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid?
The IUPAC name of 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) is 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid is C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)NC(C(=O)O)C(C)C)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid?
The InChIKey is ICUZQQACIBNTKP-AMSUIXRLSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-16-14-29-11-9-17(16)12-22(29)24(34-26(32)28-23(15(2)3)25(30)31)19-8-10-27-21-7-6-18(33-4)13-20(19)21/h5-8,10,13,15-17,22-24H,1,9,11-12,14H2,2-4H3,(H,28,32)(H,30,31)/t16-,17+,22+,23?,24-/m1/s1.
What are the key properties of 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid?
2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid has a molecular weight of 467.57 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 102017549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).