2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C41H38N4O6 — CID 101027483

About 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 101027483) has the molecular formula C41H38N4O6 and a molecular weight of 682.78 g/mol. Its IUPAC name is 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 101027483
• Molecular Formula: C41H38N4O6
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.28
• IUPAC Name: 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CCCCCCCCn1c(=O)c2cc3c(=O)n(-c4cccc(N5C(=O)c6cccc7c(N8CCCCC8)ccc(c67)C5=O)c4)c(=O)c3cc2c1=O
• InChI: InChI=1S/C41H38N4O6/c1-2-3-4-5-6-10-21-43-36(46)30-23-32-33(24-31(30)37(43)47)41(51)45(40(32)50)26-14-11-13-25(22-26)44-38(48)28-16-12-15-27-34(42-19-8-7-9-20-42)18-17-29(35(27)28)39(44)49/h11-18,22-24H,2-10,19-21H2,1H3
• InChIKey: BOHRFBRVMZUBJZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 118.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 101027483) is 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCn1c(=O)c2cc3c(=O)n(-c4cccc(N5C(=O)c6cccc7c(N8CCCCC8)ccc(c67)C5=O)c4)c(=O)c3cc2c1=O.

What is the InChIKey of 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is BOHRFBRVMZUBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O6/c1-2-3-4-5-6-10-21-43-36(46)30-23-32-33(24-31(30)37(43)47)41(51)45(40(32)50)26-14-11-13-25(22-26)44-38(48)28-16-12-15-27-34(42-19-8-7-9-20-42)18-17-29(35(27)28)39(44)49/h11-18,22-24H,2-10,19-21H2,1H3.

What are the key properties of 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 682.78 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-dioxo-6-piperidin-1-ylbenzo[de]isoquinolin-2-yl)phenyl]-6-octylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 101027483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).