2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione

C33H30N4O2S — CID 123466795

About 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione

2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 123466795) has the molecular formula C33H30N4O2S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 123466795
• Molecular Formula: C33H30N4O2S
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.21
• IUPAC Name: 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
• InChI: InChI=1S/C33H30N4O2S/c38-32-25-12-7-9-23-10-8-13-26(30(23)25)33(39)37(32)18-6-5-17-35-19-21-36(22-20-35)31-24-11-1-3-15-28(24)40-29-16-4-2-14-27(29)34-31/h1-4,7-16H,5-6,17-22H2
• InChIKey: MLNPXYHLGQUQCL-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 56.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.70
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione (CID 123466795) is 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.

What is the InChIKey of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is MLNPXYHLGQUQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O2S/c38-32-25-12-7-9-23-10-8-13-26(30(23)25)33(39)37(32)18-6-5-17-35-19-21-36(22-20-35)31-24-11-1-3-15-28(24)40-29-16-4-2-14-27(29)34-31/h1-4,7-16H,5-6,17-22H2.

What are the key properties of 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione?

2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 546.70 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 123466795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).