[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate

C27H29ClN2O2 — CID 90304748

IUPAC[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
SMILESCCC1CN2CCC1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(C)cc12
InChIInChI=1S/C27H29ClN2O2/c1-3-18-16-30-13-11-20(18)15-25(30)26(32-27(31)19-5-7-21(28)8-6-19)22-10-12-29-24-9-4-17(2)14-23(22)24/h4-10,12,14,18,20,25-26H,3,11,13,15-16H2,1-2H3/t18?,20?,25-,26+/m1/s1
InChIKeyCMZZMLXCMLVWBW-ZYWAYWFTSA-N
MW448.99 g/mol
LogP6.22
Rot. Bonds5

About [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate

[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate (PubChem CID 90304748) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
PubChem CID90304748
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate
SMILESCCC1CN2CCC1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(C)cc12
InChIInChI=1S/C27H29ClN2O2/c1-3-18-16-30-13-11-20(18)15-25(30)26(32-27(31)19-5-7-21(28)8-6-19)22-10-12-29-24-9-4-17(2)14-23(22)24/h4-10,12,14,18,20,25-26H,3,11,13,15-16H2,1-2H3/t18?,20?,25-,26+/m1/s1
InChIKeyCMZZMLXCMLVWBW-ZYWAYWFTSA-N
XLogP6.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate?
The IUPAC name of [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate (CID 90304748) is [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate.
What is the SMILES notation for [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate?
The canonical SMILES for [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate is CCC1CN2CCC1C[C@@H]2[C@@H](OC(=O)c1ccc(Cl)cc1)c1ccnc2ccc(C)cc12.
What is the InChIKey of [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate?
The InChIKey is CMZZMLXCMLVWBW-ZYWAYWFTSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-3-18-16-30-13-11-20(18)15-25(30)26(32-27(31)19-5-7-21(28)8-6-19)22-10-12-29-24-9-4-17(2)14-23(22)24/h4-10,12,14,18,20,25-26H,3,11,13,15-16H2,1-2H3/t18?,20?,25-,26+/m1/s1.
What are the key properties of [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate?
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate has a molecular weight of 448.99 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methyl] 4-chlorobenzoate is sourced from PubChem (CID 90304748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).