[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate

C27H29ClN2O3 — CID 18635142

IUPAC[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc(Cl)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29ClN2O3/c1-3-17-16-30-12-10-18(17)14-25(30)26(33-27(31)19-5-4-6-20(28)13-19)22-9-11-29-24-8-7-21(32-2)15-23(22)24/h4-9,11,13,15,17-18,25-26H,3,10,12,14,16H2,1-2H3/t17-,18-,25-,26+/m0/s1
InChIKeySTYIKBSPZROSMU-NKSQBKDSSA-N
MW464.99 g/mol
LogP5.92
Rot. Bonds6

About [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate

[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate (PubChem CID 18635142) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
PubChem CID18635142
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc(Cl)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C27H29ClN2O3/c1-3-17-16-30-12-10-18(17)14-25(30)26(33-27(31)19-5-4-6-20(28)13-19)22-9-11-29-24-8-7-21(32-2)15-23(22)24/h4-9,11,13,15,17-18,25-26H,3,10,12,14,16H2,1-2H3/t17-,18-,25-,26+/m0/s1
InChIKeySTYIKBSPZROSMU-NKSQBKDSSA-N
XLogP5.92
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 ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
CID 102377969
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-prop-1-ynoxymethyl]-6-methoxyquinoline
CID 68741566
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline;4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline
CID 162023827
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate?
The IUPAC name of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate (CID 18635142) is [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate.
What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate?
The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1cccc(Cl)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate?
The InChIKey is STYIKBSPZROSMU-NKSQBKDSSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-3-17-16-30-12-10-18(17)14-25(30)26(33-27(31)19-5-4-6-20(28)13-19)22-9-11-29-24-8-7-21(32-2)15-23(22)24/h4-9,11,13,15,17-18,25-26H,3,10,12,14,16H2,1-2H3/t17-,18-,25-,26+/m0/s1.
What are the key properties of [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate?
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate has a molecular weight of 464.99 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate is sourced from PubChem (CID 18635142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).