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

C27H32N2O2S — CID 44535776

IUPAC(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccc(SC)cc2)nc2ccc(OC)cc12
InChIInChI=1S/C27H32N2O2S/c1-4-17-16-29-12-11-19(17)13-26(29)27(30)23-15-25(18-5-8-21(32-3)9-6-18)28-24-10-7-20(31-2)14-22(23)24/h5-10,14-15,17,19,26-27,30H,4,11-13,16H2,1-3H3/t17-,19-,26-,27+/m0/s1
InChIKeyIQLZLRDUFUMIJZ-ABXQTWQYSA-N
MW448.63 g/mol
LogP5.79
Rot. Bonds6

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

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol (PubChem CID 44535776) has the molecular formula C27H32N2O2S and a molecular weight of 448.63 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol.

Molecular Properties

Compound Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol
PubChem CID44535776
Molecular FormulaC27H32N2O2S
Molecular Weight448.63 g/mol
Exact Mass448.22
IUPAC Name(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol
SMILESCC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccc(SC)cc2)nc2ccc(OC)cc12
InChIInChI=1S/C27H32N2O2S/c1-4-17-16-29-12-11-19(17)13-26(29)27(30)23-15-25(18-5-8-21(32-3)9-6-18)28-24-10-7-20(31-2)14-22(23)24/h5-10,14-15,17,19,26-27,30H,4,11-13,16H2,1-3H3/t17-,19-,26-,27+/m0/s1
InChIKeyIQLZLRDUFUMIJZ-ABXQTWQYSA-N
XLogP5.79
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

(R)-(2-bromo-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 102294583
(R)-(2-chloro-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 101071522
(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 45480836
(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
(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
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydron;bromide
CID 74765327
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-pentoxypentane
CID 70190276
(R)-(6-ethoxyquinolin-4-yl)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
CID 163199350

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-(4-methylsulfanylphenyl)quinolin-4-yl]methanol?
The IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol (CID 44535776) is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol.
What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol?
The canonical SMILES for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccc(SC)cc2)nc2ccc(OC)cc12.
What is the InChIKey of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol?
The InChIKey is IQLZLRDUFUMIJZ-ABXQTWQYSA-N. The full InChI is InChI=1S/C27H32N2O2S/c1-4-17-16-29-12-11-19(17)13-26(29)27(30)23-15-25(18-5-8-21(32-3)9-6-18)28-24-10-7-20(31-2)14-22(23)24/h5-10,14-15,17,19,26-27,30H,4,11-13,16H2,1-3H3/t17-,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-(4-methylsulfanylphenyl)quinolin-4-yl]methanol?
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol has a molecular weight of 448.63 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 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-methoxy-2-(4-methylsulfanylphenyl)quinolin-4-yl]methanol is sourced from PubChem (CID 44535776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).