3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C26H28Cl2N4O2S — CID 176674642

About 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674642) has the molecular formula C26H28Cl2N4O2S and a molecular weight of 531.51 g/mol. Its IUPAC name is 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674642
• Molecular Formula: C26H28Cl2N4O2S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 530.13
• IUPAC Name: 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4C5CCC4CN(c4cccc(Cl)c4Cl)C5)ccc3C2S)C(=O)N1
• InChI: InChI=1S/C26H28Cl2N4O2S/c27-20-2-1-3-21(24(20)28)30-13-17-5-6-18(14-30)31(17)11-15-4-7-19-16(10-15)12-32(26(19)35)22-8-9-23(33)29-25(22)34/h1-4,7,10,17-18,22,26,35H,5-6,8-9,11-14H2,(H,29,33,34)
• InChIKey: PFBZGMPXQBNPBM-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674642) is 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4C5CCC4CN(c4cccc(Cl)c4Cl)C5)ccc3C2S)C(=O)N1.

What is the InChIKey of 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is PFBZGMPXQBNPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2S/c27-20-2-1-3-21(24(20)28)30-13-17-5-6-18(14-30)31(17)11-15-4-7-19-16(10-15)12-32(26(19)35)22-8-9-23(33)29-25(22)34/h1-4,7,10,17-18,22,26,35H,5-6,8-9,11-14H2,(H,29,33,34).

What are the key properties of 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 531.51 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).