2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C28H22IN3O7 — CID 5244638

About 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 5244638) has the molecular formula C28H22IN3O7 and a molecular weight of 639.40 g/mol. Its IUPAC name is 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• PubChem CID: 5244638
• Molecular Formula: C28H22IN3O7
• Molecular Weight: 639.40 g/mol
• Exact Mass: 639.05
• IUPAC Name: 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: COc1cc(O)c(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3=C2C(=O)C(I)=CC3=O)c(OC)c1
• InChI: InChI=1S/C28H22IN3O7/c1-38-15-10-21(34)25(22(11-15)39-2)23-16-8-9-30-27(36)31(14-6-4-3-5-7-14)28(37)32(30)19(16)12-17-20(33)13-18(29)26(35)24(17)23/h3-8,10-11,13,19,23,34H,9,12H2,1-2H3
• InChIKey: MCXRCXOQPYTQNB-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 121.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.40
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The IUPAC name of 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 5244638) is 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

What is the SMILES notation for 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The canonical SMILES for 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc(O)c(C2C3=CCn4c(=O)n(-c5ccccc5)c(=O)n4C3CC3=C2C(=O)C(I)=CC3=O)c(OC)c1.

What is the InChIKey of 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The InChIKey is MCXRCXOQPYTQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22IN3O7/c1-38-15-10-21(34)25(22(11-15)39-2)23-16-8-9-30-27(36)31(14-6-4-3-5-7-14)28(37)32(30)19(16)12-17-20(33)13-18(29)26(35)24(17)23/h3-8,10-11,13,19,23,34H,9,12H2,1-2H3.

What are the key properties of 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 639.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-4,6-dimethoxyphenyl)-5-iodo-13-phenyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 5244638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).