3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C37H41BN4O8 — CID 167387204

About 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167387204) has the molecular formula C37H41BN4O8 and a molecular weight of 680.57 g/mol. Its IUPAC name is 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167387204
• Molecular Formula: C37H41BN4O8
• Molecular Weight: 680.57 g/mol
• Exact Mass: 680.30
• IUPAC Name: 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1ccc(CCOCCOCCOCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(Cc2ccc3c(c2)COB3O)c1
• InChI: InChI=1S/C37H41BN4O8/c1-39-29-8-7-26(27(22-29)20-25-6-9-32-28(21-25)24-50-38(32)46)12-15-48-17-19-49-18-16-47-14-3-13-40-33-5-2-4-30-31(33)23-42(37(30)45)34-10-11-35(43)41-36(34)44/h2,4-9,21-22,34,40,46H,3,10-20,23-24H2,(H,41,43,44)
• InChIKey: OFFJIZXPRYVLFK-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 140.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167387204) is 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1ccc(CCOCCOCCOCCCNc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c(Cc2ccc3c(c2)COB3O)c1.

What is the InChIKey of 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is OFFJIZXPRYVLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41BN4O8/c1-39-29-8-7-26(27(22-29)20-25-6-9-32-28(21-25)24-50-38(32)46)12-15-48-17-19-49-18-16-47-14-3-13-40-33-5-2-4-30-31(33)23-42(37(30)45)34-10-11-35(43)41-36(34)44/h2,4-9,21-22,34,40,46H,3,10-20,23-24H2,(H,41,43,44).

What are the key properties of 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 680.57 g/mol, XLogP of 2.90, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[2-[2-[2-[2-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)methyl]-4-isocyanophenyl]ethoxy]ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167387204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).