3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole

C22H22Cl2N4O — CID 146853047

About 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole

3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole (PubChem CID 146853047) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole
• PubChem CID: 146853047
• Molecular Formula: C22H22Cl2N4O
• Molecular Weight: 429.35 g/mol
• Exact Mass: 428.12
• IUPAC Name: 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole
• SMILES: Cc1cc(CC2CC3(CCN(c4nc(-c5cc(Cl)cc(Cl)c5)no4)C3)C2)ccn1
• InChI: InChI=1S/C22H22Cl2N4O/c1-14-6-15(2-4-25-14)7-16-11-22(12-16)3-5-28(13-22)21-26-20(27-29-21)17-8-18(23)10-19(24)9-17/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3
• InChIKey: SJAWEPQZNRSBNL-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.35
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole?

The IUPAC name of 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole (CID 146853047) is 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole?

The canonical SMILES for 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole is Cc1cc(CC2CC3(CCN(c4nc(-c5cc(Cl)cc(Cl)c5)no4)C3)C2)ccn1.

What is the InChIKey of 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole?

The InChIKey is SJAWEPQZNRSBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O/c1-14-6-15(2-4-25-14)7-16-11-22(12-16)3-5-28(13-22)21-26-20(27-29-21)17-8-18(23)10-19(24)9-17/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3.

What are the key properties of 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole?

3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole has a molecular weight of 429.35 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichlorophenyl)-5-[2-[(2-methyl-4-pyridinyl)methyl]-6-azaspiro[3.4]octan-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 146853047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).