22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione

C16H23N3O6 — CID 86077985

About 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione

22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione (PubChem CID 86077985) has the molecular formula C16H23N3O6 and a molecular weight of 353.38 g/mol. Its IUPAC name is 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione.

Molecular Properties

• Compound Name: 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
• PubChem CID: 86077985
• Molecular Formula: C16H23N3O6
• Molecular Weight: 353.38 g/mol
• Exact Mass: 353.16
• IUPAC Name: 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione
• SMILES: Nc1c2cccc1OCC(=O)NCCOCCOCCNC(=O)CO2
• InChI: InChI=1S/C16H23N3O6/c17-16-12-2-1-3-13(16)25-11-15(21)19-5-7-23-9-8-22-6-4-18-14(20)10-24-12/h1-3H,4-11,17H2,(H,18,20)(H,19,21)
• InChIKey: DZCQNZJNKFBCNN-UHFFFAOYSA-N
• XLogP: -0.69
• TPSA: 121.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	353.38
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione?

The IUPAC name of 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione (CID 86077985) is 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione.

What is the SMILES notation for 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione?

The canonical SMILES for 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione is Nc1c2cccc1OCC(=O)NCCOCCOCCNC(=O)CO2.

What is the InChIKey of 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione?

The InChIKey is DZCQNZJNKFBCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O6/c17-16-12-2-1-3-13(16)25-11-15(21)19-5-7-23-9-8-22-6-4-18-14(20)10-24-12/h1-3H,4-11,17H2,(H,18,20)(H,19,21).

What are the key properties of 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione?

22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione has a molecular weight of 353.38 g/mol, XLogP of -0.69, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-amino-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.1]docosa-1(22),18,20-triene-4,15-dione is sourced from PubChem (CID 86077985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).