2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione

C25H23N5O3 — CID 130471766

About 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione

2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 130471766) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 130471766
• Molecular Formula: C25H23N5O3
• Molecular Weight: 441.49 g/mol
• Exact Mass: 441.18
• IUPAC Name: 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
• SMILES: CN1CCN(c2cc3[nH]c(=O)n(C)c3cc2N2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C25H23N5O3/c1-27-9-11-29(12-10-27)20-13-18-19(28(2)25(33)26-18)14-21(20)30-23(31)16-7-3-5-15-6-4-8-17(22(15)16)24(30)32/h3-8,13-14H,9-12H2,1-2H3,(H,26,33)
• InChIKey: DJMVZLNWNOKDHQ-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 81.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.49
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione (CID 130471766) is 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione is CN1CCN(c2cc3[nH]c(=O)n(C)c3cc2N2C(=O)c3cccc4cccc(c34)C2=O)CC1.

What is the InChIKey of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is DJMVZLNWNOKDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O3/c1-27-9-11-29(12-10-27)20-13-18-19(28(2)25(33)26-18)14-21(20)30-23(31)16-7-3-5-15-6-4-8-17(22(15)16)24(30)32/h3-8,13-14H,9-12H2,1-2H3,(H,26,33).

What are the key properties of 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione?

2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 441.49 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).