5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

C22H23IN2O4 — CID 157055921

About 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione

5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (PubChem CID 157055921) has the molecular formula C22H23IN2O4 and a molecular weight of 506.34 g/mol. Its IUPAC name is 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

Molecular Properties

• Compound Name: 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• PubChem CID: 157055921
• Molecular Formula: C22H23IN2O4
• Molecular Weight: 506.34 g/mol
• Exact Mass: 506.07
• IUPAC Name: 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione
• SMILES: COC1CC23CCCCN(C2)C(=O)c2c(OCc4ccccc4)c(=O)c(I)c1n23
• InChI: InChI=1S/C22H23IN2O4/c1-28-15-11-22-9-5-6-10-24(13-22)21(27)18-20(19(26)16(23)17(15)25(18)22)29-12-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3
• InChIKey: XVCDJAFJHBIHFP-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 60.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.34
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The IUPAC name of 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione (CID 157055921) is 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione.

What is the SMILES notation for 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The canonical SMILES for 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is COC1CC23CCCCN(C2)C(=O)c2c(OCc4ccccc4)c(=O)c(I)c1n23.

What is the InChIKey of 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

The InChIKey is XVCDJAFJHBIHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O4/c1-28-15-11-22-9-5-6-10-24(13-22)21(27)18-20(19(26)16(23)17(15)25(18)22)29-12-14-7-3-2-4-8-14/h2-4,7-8,15H,5-6,9-13H2,1H3.

What are the key properties of 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione?

5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione has a molecular weight of 506.34 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-iodo-3-methoxy-7-phenylmethoxy-10,15-diazatetracyclo[6.6.1.11,10.04,15]hexadeca-4,7-diene-6,9-dione is sourced from PubChem (CID 157055921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).