5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione

C31H38N2O5 — CID 140531891

About 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione

5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione (PubChem CID 140531891) has the molecular formula C31H38N2O5 and a molecular weight of 518.65 g/mol. Its IUPAC name is 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione
• PubChem CID: 140531891
• Molecular Formula: C31H38N2O5
• Molecular Weight: 518.65 g/mol
• Exact Mass: 518.28
• IUPAC Name: 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione
• SMILES: CCCCc1cc2ccccn2c1C(=O)c1ccc(CCCN(CCC)CCCC)c2oc(=O)c(=O)oc12
• InChI: InChI=1S/C31H38N2O5/c1-4-7-12-23-21-24-14-9-10-20-33(24)26(23)27(34)25-16-15-22(28-29(25)38-31(36)30(35)37-28)13-11-19-32(17-6-3)18-8-5-2/h9-10,14-16,20-21H,4-8,11-13,17-19H2,1-3H3
• InChIKey: PJLDHJQKLYWTLW-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 85.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.65
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione?

The IUPAC name of 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione (CID 140531891) is 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione.

What is the SMILES notation for 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione?

The canonical SMILES for 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione is CCCCc1cc2ccccn2c1C(=O)c1ccc(CCCN(CCC)CCCC)c2oc(=O)c(=O)oc12.

What is the InChIKey of 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione?

The InChIKey is PJLDHJQKLYWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O5/c1-4-7-12-23-21-24-14-9-10-20-33(24)26(23)27(34)25-16-15-22(28-29(25)38-31(36)30(35)37-28)13-11-19-32(17-6-3)18-8-5-2/h9-10,14-16,20-21H,4-8,11-13,17-19H2,1-3H3.

What are the key properties of 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione?

5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione has a molecular weight of 518.65 g/mol, XLogP of 6.02, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-butylindolizine-3-carbonyl)-8-[3-[butyl(propyl)amino]propyl]-1,4-benzodioxine-2,3-dione is sourced from PubChem (CID 140531891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).