(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

C19H23ClN2O — CID 22216751

IUPAC(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H23ClN2O/c1-2-12-11-22-8-7-13(12)9-17(22)19(23)15-10-18(20)21-16-6-4-3-5-14(15)16/h3-6,10,12-13,17,19,23H,2,7-9,11H2,1H3/t12-,13-,17+,19?/m0/s1
InChIKeyIPLNQKPFYUEOAP-GSVGAVSLSA-N
MW330.86 g/mol
LogP4.04
Rot. Bonds3

About (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 22216751) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID22216751
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1cc(Cl)nc2ccccc12
InChIInChI=1S/C19H23ClN2O/c1-2-12-11-22-8-7-13(12)9-17(22)19(23)15-10-18(20)21-16-6-4-3-5-14(15)16/h3-6,10,12-13,17,19,23H,2,7-9,11H2,1H3/t12-,13-,17+,19?/m0/s1
InChIKeyIPLNQKPFYUEOAP-GSVGAVSLSA-N
XLogP4.04
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(R)-(2-chloro-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 101071522
(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087
(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 682015
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;dihydrochloride
CID 138319522
(R)-(2-bromo-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 102294583
(R)-quinolin-4-yl-[(2S,4S,5R)-5-(2-triethoxysilylethyl)-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 10939456
4-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]-2-phenylquinoline
CID 102444284
(R)-(6-ethoxyquinolin-4-yl)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
CID 163199350
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
CID 21048924
(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 (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 22216751) is (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is CC[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1cc(Cl)nc2ccccc12.
What is the InChIKey of (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is IPLNQKPFYUEOAP-GSVGAVSLSA-N. The full InChI is InChI=1S/C19H23ClN2O/c1-2-12-11-22-8-7-13(12)9-17(22)19(23)15-10-18(20)21-16-6-4-3-5-14(15)16/h3-6,10,12-13,17,19,23H,2,7-9,11H2,1H3/t12-,13-,17+,19?/m0/s1.
What are the key properties of (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 330.86 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloroquinolin-4-yl)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 22216751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).