5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H42BN5O5S — CID 153464008

About 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153464008) has the molecular formula C38H42BN5O5S and a molecular weight of 691.66 g/mol. Its IUPAC name is 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153464008
• Molecular Formula: C38H42BN5O5S
• Molecular Weight: 691.66 g/mol
• Exact Mass: 691.30
• IUPAC Name: 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOC5CN(CCCB6c7ccccc7Sc7ccccc76)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C38H42BN5O5S/c45-35-14-13-32(36(46)40-35)44-37(47)28-12-11-26(23-29(28)38(44)48)43-20-18-41(19-21-43)17-6-22-49-27-24-42(25-27)16-5-15-39-30-7-1-3-9-33(30)50-34-10-4-2-8-31(34)39/h1-4,7-12,23,27,32H,5-6,13-22,24-25H2,(H,40,45,46)
• InChIKey: LBQBYQLSBYIPGO-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	691.66
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153464008) is 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCOC5CN(CCCB6c7ccccc7Sc7ccccc76)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LBQBYQLSBYIPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42BN5O5S/c45-35-14-13-32(36(46)40-35)44-37(47)28-12-11-26(23-29(28)38(44)48)43-20-18-41(19-21-43)17-6-22-49-27-24-42(25-27)16-5-15-39-30-7-1-3-9-33(30)50-34-10-4-2-8-31(34)39/h1-4,7-12,23,27,32H,5-6,13-22,24-25H2,(H,40,45,46).

What are the key properties of 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 691.66 g/mol, XLogP of 2.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[1-(3-benzo[b][1,4]benzothiaborinin-10-ylpropyl)azetidin-3-yl]oxypropyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153464008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).