(2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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

C35H33N5O9 — CID 6641920

About (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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-methoxyphenyl)-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 6641920) has the molecular formula C35H33N5O9 and a molecular weight of 667.68 g/mol. Its IUPAC name is (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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-methoxyphenyl)-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: 6641920
• Molecular Formula: C35H33N5O9
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.23
• IUPAC Name: (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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: COc1ccc([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(O)c1
• InChI: InChI=1S/C35H33N5O9/c1-17-12-26(41)21-14-24-19(30(31(21)32(17)43)20-7-6-18(47-3)13-27(20)42)8-11-39-34(45)38(35(46)40(24)39)10-9-22-33(44)37(2)25-16-29(49-5)28(48-4)15-23(25)36-22/h6-8,12-13,15-16,24,30,42H,9-11,14H2,1-5H3/t24-,30-/m1/s1
• InChIKey: MCCKRGMAFDOZMK-AYWVHJORSA-N
• XLogP: 2.10
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-methoxyphenyl)-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-methoxyphenyl)-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 6641920) is (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-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 COc1ccc([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(O)c1.

What is the InChIKey of (2R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-4-methoxyphenyl)-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 MCCKRGMAFDOZMK-AYWVHJORSA-N. The full InChI is InChI=1S/C35H33N5O9/c1-17-12-26(41)21-14-24-19(30(31(21)32(17)43)20-7-6-18(47-3)13-27(20)42)8-11-39-34(45)38(35(46)40(24)39)10-9-22-33(44)37(2)25-16-29(49-5)28(48-4)15-23(25)36-22/h6-8,12-13,15-16,24,30,42H,9-11,14H2,1-5H3/t24-,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-methoxyphenyl)-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-methoxyphenyl)-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 667.68 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 14 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-methoxyphenyl)-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 6641920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).