1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C25H24ClN3O3S — CID 154606498

About 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 154606498) has the molecular formula C25H24ClN3O3S and a molecular weight of 482.01 g/mol. Its IUPAC name is 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 154606498
• Molecular Formula: C25H24ClN3O3S
• Molecular Weight: 482.01 g/mol
• Exact Mass: 481.12
• IUPAC Name: 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1C2CNCC1C2
• InChI: InChI=1S/C25H24ClN3O3S/c1-13-6-16(26)8-19(23(13)32-24-14-7-15(24)11-27-10-14)18-4-5-28-20-9-17(33-25(18)20)12-29-21(30)2-3-22(29)31/h4-6,8-9,14-15,24,27H,2-3,7,10-12H2,1H3
• InChIKey: GQIWGAKLSLTBLT-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.01
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 154606498) is 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1OC1C2CNCC1C2.

What is the InChIKey of 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is GQIWGAKLSLTBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3S/c1-13-6-16(26)8-19(23(13)32-24-14-7-15(24)11-27-10-14)18-4-5-28-20-9-17(33-25(18)20)12-29-21(30)2-3-22(29)31/h4-6,8-9,14-15,24,27H,2-3,7,10-12H2,1H3.

What are the key properties of 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 482.01 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[2-(3-azabicyclo[3.1.1]heptan-6-yloxy)-5-chloro-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 154606498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).