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

C20H25N3O4S — CID 165359439

IUPAC[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OS(N)(=O)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H25N3O4S/c1-3-13-12-23-9-7-14(13)10-19(23)20(27-28(21,24)25)16-6-8-22-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H2,21,24,25)/t13-,14?,19-,20+/m0/s1
InChIKeyQDXOANPXVYAVFB-VOMFEXJBSA-N
MW403.50 g/mol
LogP2.40
Rot. Bonds6

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

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate (PubChem CID 165359439) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate.

Molecular Properties

Compound Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate
PubChem CID165359439
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OS(N)(=O)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H25N3O4S/c1-3-13-12-23-9-7-14(13)10-19(23)20(27-28(21,24)25)16-6-8-22-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H2,21,24,25)/t13-,14?,19-,20+/m0/s1
InChIKeyQDXOANPXVYAVFB-VOMFEXJBSA-N
XLogP2.40
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

CID 18654380
CID 18654380
[(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,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] nitrite
CID 22821233
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-trimethylsilane
CID 585807
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide
CID 70562797
CID 59658494
CID 59658494
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
[(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 [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate?
The IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate (CID 165359439) is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate.
What is the SMILES notation for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate?
The canonical SMILES for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](OS(N)(=O)=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate?
The InChIKey is QDXOANPXVYAVFB-VOMFEXJBSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-3-13-12-23-9-7-14(13)10-19(23)20(27-28(21,24)25)16-6-8-22-18-5-4-15(26-2)11-17(16)18/h3-6,8,11,13-14,19-20H,1,7,9-10,12H2,2H3,(H2,21,24,25)/t13-,14?,19-,20+/m0/s1.
What are the key properties of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate?
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate has a molecular weight of 403.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] sulfamate is sourced from PubChem (CID 165359439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).