(2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate

C30H32N2O8 — CID 163265499

About (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate (PubChem CID 163265499) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate
• PubChem CID: 163265499
• Molecular Formula: C30H32N2O8
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.22
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate
• SMILES: O=C(CCOCCOCCC(=O)ON1C(=O)CCC1=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21
• InChI: InChI=1S/C30H32N2O8/c33-25(15-17-38-19-20-39-18-16-30(37)40-32-28(35)13-14-29(32)36)11-12-27(34)31-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-26(23)31/h1-10H,11-21H2/b10-9-
• InChIKey: AWQJPFDXRNZTGS-KTKRTIGZSA-N
• XLogP: 3.47
• TPSA: 119.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate (CID 163265499) is (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate is O=C(CCOCCOCCC(=O)ON1C(=O)CCC1=O)CCC(=O)N1Cc2ccccc2/C=C\c2ccccc21.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate?

The InChIKey is AWQJPFDXRNZTGS-KTKRTIGZSA-N. The full InChI is InChI=1S/C30H32N2O8/c33-25(15-17-38-19-20-39-18-16-30(37)40-32-28(35)13-14-29(32)36)11-12-27(34)31-21-24-7-2-1-5-22(24)9-10-23-6-3-4-8-26(23)31/h1-10H,11-21H2/b10-9-.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate has a molecular weight of 548.59 g/mol, XLogP of 3.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[2-[6-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-3,6-dioxohexoxy]ethoxy]propanoate is sourced from PubChem (CID 163265499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).