1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

C26H27ClN4O2S — CID 146445029

About 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (PubChem CID 146445029) has the molecular formula C26H27ClN4O2S and a molecular weight of 495.05 g/mol. Its IUPAC name is 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• PubChem CID: 146445029
• Molecular Formula: C26H27ClN4O2S
• Molecular Weight: 495.05 g/mol
• Exact Mass: 494.15
• IUPAC Name: 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CC2CCC1CN2
• InChI: InChI=1S/C26H27ClN4O2S/c1-15-8-16(27)9-21(22(15)14-30-12-17-2-3-18(30)11-29-17)20-6-7-28-23-10-19(34-26(20)23)13-31-24(32)4-5-25(31)33/h6-10,17-18,29H,2-5,11-14H2,1H3
• InChIKey: GWNBYCVWVSTHJN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.05
LogP ≤ 5	4.51
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-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The IUPAC name of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione (CID 146445029) is 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The canonical SMILES for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCC4=O)sc23)c1CN1CC2CCC1CN2.

What is the InChIKey of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

The InChIKey is GWNBYCVWVSTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2S/c1-15-8-16(27)9-21(22(15)14-30-12-17-2-3-18(30)11-29-17)20-6-7-28-23-10-19(34-26(20)23)13-31-24(32)4-5-25(31)33/h6-10,17-18,29H,2-5,11-14H2,1H3.

What are the key properties of 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione?

1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione has a molecular weight of 495.05 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[7-[5-chloro-2-(2,5-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146445029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).