6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione

C41H36N4O4 — CID 11520588

About 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione

6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione (PubChem CID 11520588) has the molecular formula C41H36N4O4 and a molecular weight of 648.76 g/mol. Its IUPAC name is 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione.

Molecular Properties

• Compound Name: 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
• PubChem CID: 11520588
• Molecular Formula: C41H36N4O4
• Molecular Weight: 648.76 g/mol
• Exact Mass: 648.27
• IUPAC Name: 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione
• SMILES: O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
• InChI: InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2
• InChIKey: LNUSUIGEDBJTHT-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.76
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?

The IUPAC name of 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione (CID 11520588) is 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione.

What is the SMILES notation for 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?

The canonical SMILES for 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione is O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCCCNCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2.

What is the InChIKey of 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?

The InChIKey is LNUSUIGEDBJTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N4O4/c46-38-30-16-5-3-14-28(30)36-34(38)26-12-1-7-18-32(26)40(48)44(36)24-10-22-42-20-9-21-43-23-11-25-45-37-29-15-4-6-17-31(29)39(47)35(37)27-13-2-8-19-33(27)41(45)49/h1-8,12-19,42-43H,9-11,20-25H2.

What are the key properties of 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione?

6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione has a molecular weight of 648.76 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[3-(5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)propylamino]propylamino]propyl]indeno[1,2-c]isoquinoline-5,11-dione is sourced from PubChem (CID 11520588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).