[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate

C27H28N2O3 — CID 6610913

IUPAC[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/t18?,20?,25?,26-/m0/s1
InChIKeyVMOSPCSOWBEFCJ-ACGXNFJMSA-N
MW428.53 g/mol
LogP5.04
Rot. Bonds6

About [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate

[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate (PubChem CID 6610913) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate
PubChem CID6610913
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12
InChIInChI=1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/t18?,20?,25?,26-/m0/s1
InChIKeyVMOSPCSOWBEFCJ-ACGXNFJMSA-N
XLogP5.04
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate?
The IUPAC name of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate (CID 6610913) is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate.
What is the SMILES notation for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate?
The canonical SMILES for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate is C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12.
What is the InChIKey of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate?
The InChIKey is VMOSPCSOWBEFCJ-ACGXNFJMSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-18-17-29-15-13-20(18)16-25(29)26(23-12-14-28-24-7-5-4-6-22(23)24)32-27(30)19-8-10-21(31-2)11-9-19/h3-12,14,18,20,25-26H,1,13,15-17H2,2H3/t18?,20?,25?,26-/m0/s1.
What are the key properties of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate?
[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate has a molecular weight of 428.53 g/mol, XLogP of 5.04, 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)-quinolin-4-ylmethyl] 4-methoxybenzoate is sourced from PubChem (CID 6610913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).