[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate

C31H36N2O3 — CID 11839367

IUPAC[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C31H36N2O3/c1-6-20-19-33-16-14-22(20)17-28(33)29(25-13-15-32-27-12-11-24(35-5)18-26(25)27)36-30(34)21-7-9-23(10-8-21)31(2,3)4/h6-13,15,18,20,22,28-29H,1,14,16-17,19H2,2-5H3/t20?,22?,28?,29-/m0/s1
InChIKeyWZTSLYRAKJXSPS-OIGZFTSLSA-N
MW484.64 g/mol
LogP6.34
Rot. Bonds6

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

[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate (PubChem CID 11839367) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate
PubChem CID11839367
Molecular FormulaC31H36N2O3
Molecular Weight484.64 g/mol
Exact Mass484.27
IUPAC Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C31H36N2O3/c1-6-20-19-33-16-14-22(20)17-28(33)29(25-13-15-32-27-12-11-24(35-5)18-26(25)27)36-30(34)21-7-9-23(10-8-21)31(2,3)4/h6-13,15,18,20,22,28-29H,1,14,16-17,19H2,2-5H3/t20?,22?,28?,29-/m0/s1
InChIKeyWZTSLYRAKJXSPS-OIGZFTSLSA-N
XLogP6.34
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate?
The IUPAC name of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate (CID 11839367) is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate.
What is the SMILES notation for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate?
The canonical SMILES for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate is C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(C(C)(C)C)cc1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate?
The InChIKey is WZTSLYRAKJXSPS-OIGZFTSLSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-6-20-19-33-16-14-22(20)17-28(33)29(25-13-15-32-27-12-11-24(35-5)18-26(25)27)36-30(34)21-7-9-23(10-8-21)31(2,3)4/h6-13,15,18,20,22,28-29H,1,14,16-17,19H2,2-5H3/t20?,22?,28?,29-/m0/s1.
What are the key properties of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate?
[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate has a molecular weight of 484.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-tert-butylbenzoate is sourced from PubChem (CID 11839367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).