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

C29H33N3O4S — CID 135028325

IUPACO-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=S)Nc1ccc(OC)cc1OC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H33N3O4S/c1-5-18-17-32-13-11-19(18)14-26(32)28(22-10-12-30-24-8-6-20(33-2)15-23(22)24)36-29(37)31-25-9-7-21(34-3)16-27(25)35-4/h5-10,12,15-16,18-19,26,28H,1,11,13-14,17H2,2-4H3,(H,31,37)/t18-,19?,26-,28+/m0/s1
InChIKeyKXKGMMYSTAPHGP-YIPHAUQDSA-N
MW519.67 g/mol
LogP5.61
Rot. Bonds8

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

O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate (PubChem CID 135028325) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate
PubChem CID135028325
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameO-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=S)Nc1ccc(OC)cc1OC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C29H33N3O4S/c1-5-18-17-32-13-11-19(18)14-26(32)28(22-10-12-30-24-8-6-20(33-2)15-23(22)24)36-29(37)31-25-9-7-21(34-3)16-27(25)35-4/h5-10,12,15-16,18-19,26,28H,1,11,13-14,17H2,2-4H3,(H,31,37)/t18-,19?,26-,28+/m0/s1
InChIKeyKXKGMMYSTAPHGP-YIPHAUQDSA-N
XLogP5.61
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate with MolForge

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Related Compounds

[(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
CID 18654380
CID 18654380
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-trimethylsilane
CID 585807
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
[(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)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 101354812

Frequently Asked Questions

What is the IUPAC name of O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate?
The IUPAC name of O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate (CID 135028325) is O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate.
What is the SMILES notation for O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate?
The canonical SMILES for O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](OC(=S)Nc1ccc(OC)cc1OC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate?
The InChIKey is KXKGMMYSTAPHGP-YIPHAUQDSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-5-18-17-32-13-11-19(18)14-26(32)28(22-10-12-30-24-8-6-20(33-2)15-23(22)24)36-29(37)31-25-9-7-21(34-3)16-27(25)35-4/h5-10,12,15-16,18-19,26,28H,1,11,13-14,17H2,2-4H3,(H,31,37)/t18-,19?,26-,28+/m0/s1.
What are the key properties of O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate?
O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate has a molecular weight of 519.67 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-(2,4-dimethoxyphenyl)carbamothioate is sourced from PubChem (CID 135028325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).