3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

C40H33Cl4N5O9 — CID 3259024

About 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone

3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 3259024) has the molecular formula C40H33Cl4N5O9 and a molecular weight of 869.54 g/mol. Its IUPAC name is 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 3259024
• Molecular Formula: C40H33Cl4N5O9
• Molecular Weight: 869.54 g/mol
• Exact Mass: 867.10
• IUPAC Name: 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)C(Cl)=C(Cl)C(=O)C5(Cl)C(c5ccc(OCc6ccccc6)cc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C40H33Cl4N5O9/c1-46-26-17-30(57-3)29(56-2)16-25(26)45-24(36(46)53)12-13-47-37(54)48-14-11-22-27(49(48)38(47)55)18-39(43)34(51)32(41)33(42)35(52)40(39,44)31(22)23-10-9-21(15-28(23)50)58-19-20-7-5-4-6-8-20/h4-11,15-17,27,31,50H,12-14,18-19H2,1-3H3
• InChIKey: WXNSAWJOZFJWCK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.54
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The IUPAC name of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 3259024) is 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone.

What is the SMILES notation for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The canonical SMILES for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5(Cl)C(=O)C(Cl)=C(Cl)C(=O)C5(Cl)C(c5ccc(OCc6ccccc6)cc5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is WXNSAWJOZFJWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33Cl4N5O9/c1-46-26-17-30(57-3)29(56-2)16-25(26)45-24(36(46)53)12-13-47-37(54)48-14-11-22-27(49(48)38(47)55)18-39(43)34(51)32(41)33(42)35(52)40(39,44)31(22)23-10-9-21(15-28(23)50)58-19-20-7-5-4-6-8-20/h4-11,15-17,27,31,50H,12-14,18-19H2,1-3H3.

What are the key properties of 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone has a molecular weight of 869.54 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-phenylmethoxyphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone is sourced from PubChem (CID 3259024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).