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

C19H25ClN2O2 — CID 44522661

IUPAC4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17;/h3-5,7,10,12-13,18-19,22-23H,2,6,8-9,11H2,1H3;1H/t12-,13-,18-,19+;/m0./s1
InChIKeyZBEQGZXJGLZNQF-LTBIGHMDSA-N
MW348.87 g/mol
LogP3.52
Rot. Bonds3

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

4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride (PubChem CID 44522661) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride.

Molecular Properties

Compound Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride
PubChem CID44522661
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17;/h3-5,7,10,12-13,18-19,22-23H,2,6,8-9,11H2,1H3;1H/t12-,13-,18-,19+;/m0./s1
InChIKeyZBEQGZXJGLZNQF-LTBIGHMDSA-N
XLogP3.52
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride?
The IUPAC name of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride (CID 44522661) is 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride.
What is the SMILES notation for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride?
The canonical SMILES for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(O)cc12.Cl.
What is the InChIKey of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride?
The InChIKey is ZBEQGZXJGLZNQF-LTBIGHMDSA-N. The full InChI is InChI=1S/C19H24N2O2.ClH/c1-2-12-11-21-8-6-13(12)9-18(21)19(23)15-5-7-20-17-4-3-14(22)10-16(15)17;/h3-5,7,10,12-13,18-19,22-23H,2,6,8-9,11H2,1H3;1H/t12-,13-,18-,19+;/m0./s1.
What are the key properties of 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride?
4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol;hydrochloride is sourced from PubChem (CID 44522661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).