[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

C99H99Cl2FN16O12 — CID 162093853

IUPAC[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCOc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(C)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(Cl)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1Cl)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1F)C2
InChIInChI=1S/C25H25ClN4O3.C25H25FN4O3.C25H26N4O3.C24H23ClN4O3/c2*1-15-11-18(26)24(29-13-15)33-21-12-16-7-8-19(21)30(14-16)25(31)22-17(5-3-6-20(22)32-2)23-27-9-4-10-28-23;1-16-7-10-22(28-14-16)32-21-13-17-8-9-19(21)29(15-17)25(30)23-18(5-3-6-20(23)31-2)24-26-11-4-12-27-24;1-31-19-5-2-4-17(23-26-10-3-11-27-23)22(19)24(30)29-14-15-6-8-18(29)20(12-15)32-21-9-7-16(25)13-28-21/h2*3-6,9-11,13,16,19,21H,7-8,12,14H2,1-2H3;3-7,10-12,14,17,19,21H,8-9,13,15H2,1-2H3;2-5,7,9-11,13,15,18,20H,6,8,12,14H2,1H3
InChIKeyZDZAIAFLGQKUGV-UHFFFAOYSA-N
MW1794.88 g/mol
LogP16.85
Rot. Bonds20

About [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone

[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (PubChem CID 162093853) has the molecular formula C99H99Cl2FN16O12 and a molecular weight of 1794.88 g/mol. Its IUPAC name is [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.

Molecular Properties

Compound Name[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
PubChem CID162093853
Molecular FormulaC99H99Cl2FN16O12
Molecular Weight1794.88 g/mol
Exact Mass1792.70
IUPAC Name[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
SMILESCOc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(C)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(Cl)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1Cl)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1F)C2
InChIInChI=1S/C25H25ClN4O3.C25H25FN4O3.C25H26N4O3.C24H23ClN4O3/c2*1-15-11-18(26)24(29-13-15)33-21-12-16-7-8-19(21)30(14-16)25(31)22-17(5-3-6-20(22)32-2)23-27-9-4-10-28-23;1-16-7-10-22(28-14-16)32-21-13-17-8-9-19(21)29(15-17)25(30)23-18(5-3-6-20(23)31-2)24-26-11-4-12-27-24;1-31-19-5-2-4-17(23-26-10-3-11-27-23)22(19)24(30)29-14-15-6-8-18(29)20(12-15)32-21-9-7-16(25)13-28-21/h2*3-6,9-11,13,16,19,21H,7-8,12,14H2,1-2H3;3-7,10-12,14,17,19,21H,8-9,13,15H2,1-2H3;2-5,7,9-11,13,15,18,20H,6,8,12,14H2,1H3
InChIKeyZDZAIAFLGQKUGV-UHFFFAOYSA-N
XLogP16.85
TPSA309.76 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001794.88
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-(5-methylpyrazin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 158524122
(4-fluoro-2-pyrimidin-2-ylphenyl)-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702394
[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 175790649
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;(5-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]methanone;[6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.2]octan-2-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 159541182
[(1S,4R,6R)-6-[(5-bromo-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 118876833
(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)-[(1S,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175896473
(4-fluoro-2-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 90452171
[3-fluoro-2-(triazol-2-yl)phenyl]-[(1S,4S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 140702375
[3-fluoro-2-(5-fluoropyrimidin-2-yl)phenyl]-[(1S,6R)-6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 175790688
(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)-[(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone
CID 118876530
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-[2-(5-fluoropyrimidin-2-yl)phenyl]methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-2-pyrimidin-2-yl-3-pyridinyl)methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone;[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(6-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 160600004
[(1S,4R,6R)-6-(5-chloropyrimidin-2-yl)oxy-2-azabicyclo[2.2.2]octan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 118876552

Frequently Asked Questions

What is the IUPAC name of [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The IUPAC name of [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone (CID 162093853) is [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone.
What is the SMILES notation for [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The canonical SMILES for [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(C)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ccc(Cl)cn1)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1Cl)C2.COc1cccc(-c2ncccn2)c1C(=O)N1CC2CCC1C(Oc1ncc(C)cc1F)C2.
What is the InChIKey of [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
The InChIKey is ZDZAIAFLGQKUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3.C25H25FN4O3.C25H26N4O3.C24H23ClN4O3/c2*1-15-11-18(26)24(29-13-15)33-21-12-16-7-8-19(21)30(14-16)25(31)22-17(5-3-6-20(22)32-2)23-27-9-4-10-28-23;1-16-7-10-22(28-14-16)32-21-13-17-8-9-19(21)29(15-17)25(30)23-18(5-3-6-20(23)31-2)24-26-11-4-12-27-24;1-31-19-5-2-4-17(23-26-10-3-11-27-23)22(19)24(30)29-14-15-6-8-18(29)20(12-15)32-21-9-7-16(25)13-28-21/h2*3-6,9-11,13,16,19,21H,7-8,12,14H2,1-2H3;3-7,10-12,14,17,19,21H,8-9,13,15H2,1-2H3;2-5,7,9-11,13,15,18,20H,6,8,12,14H2,1H3.
What are the key properties of [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone?
[6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone has a molecular weight of 1794.88 g/mol, XLogP of 16.85, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3-chloro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(5-chloro-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;[6-[(3-fluoro-5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]-(2-methoxy-6-pyrimidin-2-ylphenyl)methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[6-[(5-methyl-2-pyridinyl)oxy]-2-azabicyclo[2.2.2]octan-2-yl]methanone is sourced from PubChem (CID 162093853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).