(2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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

C24H20IN3O6 — CID 6641639

About (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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

(2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6641639) has the molecular formula C24H20IN3O6 and a molecular weight of 573.34 g/mol. Its IUPAC name is (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: 6641639
• Molecular Formula: C24H20IN3O6
• Molecular Weight: 573.34 g/mol
• Exact Mass: 573.04
• IUPAC Name: (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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: COc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)ccc1O
• InChI: InChI=1S/C24H20IN3O6/c1-26-23(32)27-8-7-13-14(5-3-12-4-6-18(29)20(9-12)34-2)21-15(10-17(13)28(27)24(26)33)19(30)11-16(25)22(21)31/h3-7,9,11,14,17,29H,8,10H2,1-2H3/t14-,17+/m0/s1
• InChIKey: ZANWGKHNWQRFCY-WMLDXEAASA-N
• XLogP: 2.04
• TPSA: 112.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.34
LogP ≤ 5	2.04
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 (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6641639) is (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 COc1cc(C=C[C@H]2C3=CCn4c(=O)n(C)c(=O)n4[C@@H]3CC3=C2C(=O)C(I)=CC3=O)ccc1O.

What is the InChIKey of (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 ZANWGKHNWQRFCY-WMLDXEAASA-N. The full InChI is InChI=1S/C24H20IN3O6/c1-26-23(32)27-8-7-13-14(5-3-12-4-6-18(29)20(9-12)34-2)21-15(10-17(13)28(27)24(26)33)19(30)11-16(25)22(21)31/h3-7,9,11,14,17,29H,8,10H2,1-2H3/t14-,17+/m0/s1.

What are the key properties of (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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?

(2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 573.34 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10R)-2-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-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 6641639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).