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

C33H36N4O2S — CID 176674735

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

3-[5-[(3-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674735) has the molecular formula C33H36N4O2S and a molecular weight of 552.74 g/mol. Its IUPAC name is 3-[5-[(3-benzhydryl-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-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674735
• Molecular Formula: C33H36N4O2S
• Molecular Weight: 552.74 g/mol
• Exact Mass: 552.26
• IUPAC Name: 3-[5-[(3-benzhydryl-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(C(c4ccccc4)c4ccccc4)C5)ccc3C2S)C(=O)N1
• InChI: InChI=1S/C33H36N4O2S/c38-30-16-15-29(32(39)34-30)37-19-25-17-22(11-14-28(25)33(37)40)18-36-26-12-13-27(36)21-35(20-26)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,14,17,26-27,29,31,33,40H,12-13,15-16,18-21H2,(H,34,38,39)
• InChIKey: RFVMERURRPCILU-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.74
LogP ≤ 5	4.67
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-benzhydryl-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-benzhydryl-3,8-diazabicyclo[3.2.1]octan-8-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674735) is 3-[5-[(3-benzhydryl-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-benzhydryl-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-benzhydryl-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(C(c4ccccc4)c4ccccc4)C5)ccc3C2S)C(=O)N1.

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

The InChIKey is RFVMERURRPCILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O2S/c38-30-16-15-29(32(39)34-30)37-19-25-17-22(11-14-28(25)33(37)40)18-36-26-12-13-27(36)21-35(20-26)31(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,14,17,26-27,29,31,33,40H,12-13,15-16,18-21H2,(H,34,38,39).

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

3-[5-[(3-benzhydryl-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 552.74 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3-benzhydryl-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 176674735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).