(2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone

C36H35N5O10 — CID 6641923

About (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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 6641923) has the molecular formula C36H35N5O10 and a molecular weight of 697.70 g/mol. Its IUPAC name is (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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: 6641923
• Molecular Formula: C36H35N5O10
• Molecular Weight: 697.70 g/mol
• Exact Mass: 697.24
• IUPAC Name: (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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(O)c([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1
• InChI: InChI=1S/C36H35N5O10/c1-17-11-25(42)20-14-23-19(30(31(20)33(17)44)32-26(43)12-18(48-3)13-29(32)51-6)7-10-40-35(46)39(36(47)41(23)40)9-8-21-34(45)38(2)24-16-28(50-5)27(49-4)15-22(24)37-21/h7,11-13,15-16,23,30,43H,8-10,14H2,1-6H3/t23-,30+/m1/s1
• InChIKey: KCXCELKZSBJORA-DJUQAAIZSA-N
• XLogP: 2.10
• TPSA: 175.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.70
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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 6641923) is (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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(O)c([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3CC3=C2C(=O)C(C)=CC3=O)c(OC)c1.

What is the InChIKey of (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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 KCXCELKZSBJORA-DJUQAAIZSA-N. The full InChI is InChI=1S/C36H35N5O10/c1-17-11-25(42)20-14-23-19(30(31(20)33(17)44)32-26(43)12-18(48-3)13-29(32)51-6)7-10-40-35(46)39(36(47)41(23)40)9-8-21-34(45)38(2)24-16-28(50-5)27(49-4)15-22(24)37-21/h7,11-13,15-16,23,30,43H,8-10,14H2,1-6H3/t23-,30+/m1/s1.

What are the key properties of (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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 697.70 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4,6-dimethoxyphenyl)-5-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 6641923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).