[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine

C36H38N4O2 — CID 174551590

IUPAC[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine
SMILESCC[C@@H]1CN2CCC1C[C@H]2C(O)c1ccnc2ccc(OC)cc12.c1ccc(-c2ccccc2-c2ncccn2)cc1
InChIInChI=1S/C20H26N2O2.C16H12N2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-7-13(8-3-1)14-9-4-5-10-15(14)16-17-11-6-12-18-16/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1-12H/t13-,14?,19+,20?;/m1./s1
InChIKeyXCERJAPGWVHDQL-JRXSBFKISA-N
MW558.73 g/mol
LogP7.21
Rot. Bonds6

About [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine

[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine (PubChem CID 174551590) has the molecular formula C36H38N4O2 and a molecular weight of 558.73 g/mol. Its IUPAC name is [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine
PubChem CID174551590
Molecular FormulaC36H38N4O2
Molecular Weight558.73 g/mol
Exact Mass558.30
IUPAC Name[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine
SMILESCC[C@@H]1CN2CCC1C[C@H]2C(O)c1ccnc2ccc(OC)cc12.c1ccc(-c2ccccc2-c2ncccn2)cc1
InChIInChI=1S/C20H26N2O2.C16H12N2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-7-13(8-3-1)14-9-4-5-10-15(14)16-17-11-6-12-18-16/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1-12H/t13-,14?,19+,20?;/m1./s1
InChIKeyXCERJAPGWVHDQL-JRXSBFKISA-N
XLogP7.21
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine
CID 174428677
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(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)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydron;bromide
CID 74765327
(R)-(6-ethoxyquinolin-4-yl)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol
CID 163199350
(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-pentoxypentane
CID 70190276
1,4-bis[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-6,7-diphenylphthalazine
CID 10011065
4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
(R)-(2-chloro-6-methoxyquinolin-4-yl)-[(2S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 101071522

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine?
The IUPAC name of [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine (CID 174551590) is [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine.
What is the SMILES notation for [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine?
The canonical SMILES for [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine is CC[C@@H]1CN2CCC1C[C@H]2C(O)c1ccnc2ccc(OC)cc12.c1ccc(-c2ccccc2-c2ncccn2)cc1.
What is the InChIKey of [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine?
The InChIKey is XCERJAPGWVHDQL-JRXSBFKISA-N. The full InChI is InChI=1S/C20H26N2O2.C16H12N2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-2-7-13(8-3-1)14-9-4-5-10-15(14)16-17-11-6-12-18-16/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3;1-12H/t13-,14?,19+,20?;/m1./s1.
What are the key properties of [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine?
[(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine has a molecular weight of 558.73 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;2-(2-phenylphenyl)pyrimidine is sourced from PubChem (CID 174551590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).