(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride

C27H33ClN2O2 — CID 44535763

IUPAC(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2C)nc2ccc(OC)cc12.Cl
InChIInChI=1S/C27H32N2O2.ClH/c1-4-18-16-29-12-11-19(18)13-26(29)27(30)23-15-25(21-8-6-5-7-17(21)2)28-24-10-9-20(31-3)14-22(23)24;/h5-10,14-15,18-19,26-27,30H,4,11-13,16H2,1-3H3;1H/t18-,19-,26-,27+;/m0./s1
InChIKeyOGCUXFJIMDVLDP-NHMGZEBQSA-N
MW453.03 g/mol
LogP5.79
Rot. Bonds5

About (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride (PubChem CID 44535763) has the molecular formula C27H33ClN2O2 and a molecular weight of 453.03 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride
PubChem CID44535763
Molecular FormulaC27H33ClN2O2
Molecular Weight453.03 g/mol
Exact Mass452.22
IUPAC Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2C)nc2ccc(OC)cc12.Cl
InChIInChI=1S/C27H32N2O2.ClH/c1-4-18-16-29-12-11-19(18)13-26(29)27(30)23-15-25(21-8-6-5-7-17(21)2)28-24-10-9-20(31-3)14-22(23)24;/h5-10,14-15,18-19,26-27,30H,4,11-13,16H2,1-3H3;1H/t18-,19-,26-,27+;/m0./s1
InChIKeyOGCUXFJIMDVLDP-NHMGZEBQSA-N
XLogP5.79
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride with MolForge

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Related Compounds

Quinine
CID 3034034
Quinidine
CID 441074
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
Quinine Sulfate
CID 16051948
Quinidine sulfate anhydrous
CID 441326
Quinine sulfate dihydrate
CID 16211610
(-)-Dihydroquinine
CID 121515
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
Quinine Bisulfate
CID 11949689
Hydroquinidine hydrochloride
CID 16211709
Ethylhydrocupreine hydrochloride
CID 16219340

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride?
The IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride (CID 44535763) is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride.
What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride?
The canonical SMILES for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2C)nc2ccc(OC)cc12.Cl.
What is the InChIKey of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride?
The InChIKey is OGCUXFJIMDVLDP-NHMGZEBQSA-N. The full InChI is InChI=1S/C27H32N2O2.ClH/c1-4-18-16-29-12-11-19(18)13-26(29)27(30)23-15-25(21-8-6-5-7-17(21)2)28-24-10-9-20(31-3)14-22(23)24;/h5-10,14-15,18-19,26-27,30H,4,11-13,16H2,1-3H3;1H/t18-,19-,26-,27+;/m0./s1.
What are the key properties of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride?
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride has a molecular weight of 453.03 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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-methoxy-2-(2-methylphenyl)quinolin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 44535763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).