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

C27H29ClN2O3 — CID 45488423

IUPAC[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12.Cl
InChIInChI=1S/C27H28N2O3.ClH/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;1H/t18?,20?,25?,26-;/m0./s1
InChIKeyDHDYJLKRNIUWDT-PKTGOVFASA-N
MW464.99 g/mol
LogP5.46
Rot. Bonds6

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

[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride (PubChem CID 45488423) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride
PubChem CID45488423
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride
SMILESC=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12.Cl
InChIInChI=1S/C27H28N2O3.ClH/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;1H/t18?,20?,25?,26-;/m0./s1
InChIKeyDHDYJLKRNIUWDT-PKTGOVFASA-N
XLogP5.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 55.46
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;hydrochloride 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;hydrochloride?
The IUPAC name of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride (CID 45488423) is [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride?
The canonical SMILES for [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride is C=CC1CN2CCC1CC2[C@@H](OC(=O)c1ccc(OC)cc1)c1ccnc2ccccc12.Cl.
What is the InChIKey of [(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride?
The InChIKey is DHDYJLKRNIUWDT-PKTGOVFASA-N. The full InChI is InChI=1S/C27H28N2O3.ClH/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;1H/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;hydrochloride?
[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-methoxybenzoate;hydrochloride has a molecular weight of 464.99 g/mol, XLogP of 5.46, 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;hydrochloride is sourced from PubChem (CID 45488423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).