(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C23H20IN3O6 — CID 6641555

About (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 6641555) has the molecular formula C23H20IN3O6 and a molecular weight of 561.33 g/mol. Its IUPAC name is (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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: (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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: 6641555
• Molecular Formula: C23H20IN3O6
• Molecular Weight: 561.33 g/mol
• Exact Mass: 561.04
• IUPAC Name: (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)c1O
• InChI: InChI=1S/C23H20IN3O6/c1-3-33-17-6-4-5-12(20(17)29)18-11-7-8-26-22(31)25(2)23(32)27(26)15(11)9-13-16(28)10-14(24)21(30)19(13)18/h4-7,10,15,18,29H,3,8-9H2,1-2H3/t15-,18-/m1/s1
• InChIKey: UHQQYKOYBALBTH-CRAIPNDOSA-N
• XLogP: 1.89
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.33
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641555) is (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is CCOc1cccc([C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)c1O.

What is the InChIKey of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 UHQQYKOYBALBTH-CRAIPNDOSA-N. The full InChI is InChI=1S/C23H20IN3O6/c1-3-33-17-6-4-5-12(20(17)29)18-11-7-8-26-22(31)25(2)23(32)27(26)15(11)9-13-16(28)10-14(24)21(30)19(13)18/h4-7,10,15,18,29H,3,8-9H2,1-2H3/t15-,18-/m1/s1.

What are the key properties of (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

(2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 561.33 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R)-2-(3-ethoxy-2-hydroxyphenyl)-5-iodo-13-methyl-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 6641555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).