(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride

C28H32ClFN2O2 — CID 44536030

IUPAC(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc12.Cl
InChIInChI=1S/C28H31FN2O2.ClH/c1-3-19-17-31-13-12-20(19)14-27(31)28(32)25-15-22(9-6-18-4-7-21(29)8-5-18)30-26-11-10-23(33-2)16-24(25)26;/h4-11,15-16,19-20,27-28,32H,3,12-14,17H2,1-2H3;1H/b9-6+;/t19-,20-,27-,28+;/m0./s1
InChIKeyYMFYUOZYRIOKRM-DFTOSZCSSA-N
MW483.03 g/mol
LogP6.13
Rot. Bonds6

About (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride (PubChem CID 44536030) has the molecular formula C28H32ClFN2O2 and a molecular weight of 483.03 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride.

Molecular Properties

Compound Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride
PubChem CID44536030
Molecular FormulaC28H32ClFN2O2
Molecular Weight483.03 g/mol
Exact Mass482.21
IUPAC Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc12.Cl
InChIInChI=1S/C28H31FN2O2.ClH/c1-3-19-17-31-13-12-20(19)14-27(31)28(32)25-15-22(9-6-18-4-7-21(29)8-5-18)30-26-11-10-23(33-2)16-24(25)26;/h4-11,15-16,19-20,27-28,32H,3,12-14,17H2,1-2H3;1H/b9-6+;/t19-,20-,27-,28+;/m0./s1
InChIKeyYMFYUOZYRIOKRM-DFTOSZCSSA-N
XLogP6.13
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride?
The IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride (CID 44536030) is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride.
What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride?
The canonical SMILES for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(/C=C/c2ccc(F)cc2)nc2ccc(OC)cc12.Cl.
What is the InChIKey of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride?
The InChIKey is YMFYUOZYRIOKRM-DFTOSZCSSA-N. The full InChI is InChI=1S/C28H31FN2O2.ClH/c1-3-19-17-31-13-12-20(19)14-27(31)28(32)25-15-22(9-6-18-4-7-21(29)8-5-18)30-26-11-10-23(33-2)16-24(25)26;/h4-11,15-16,19-20,27-28,32H,3,12-14,17H2,1-2H3;1H/b9-6+;/t19-,20-,27-,28+;/m0./s1.
What are the key properties of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride?
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride has a molecular weight of 483.03 g/mol, XLogP of 6.13, 6 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]-[2-[(E)-2-(4-fluorophenyl)ethenyl]-6-methoxyquinolin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 44536030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).