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

C38H41N5O9 — CID 6641356

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

(2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641356) has the molecular formula C38H41N5O9 and a molecular weight of 711.77 g/mol. Its IUPAC name is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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: (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641356
• Molecular Formula: C38H41N5O9
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.29
• IUPAC Name: (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-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]3C[C@@]3(C)C(=O)C(C)=C(C)C(=O)[C@@]23C)cc1O
• InChI: InChI=1S/C38H41N5O9/c1-19-20(2)33(46)38(4)31(21-9-10-28(50-6)27(44)15-21)22-11-14-42-35(48)41(36(49)43(42)26(22)18-37(38,3)32(19)45)13-12-23-34(47)40(5)25-17-30(52-8)29(51-7)16-24(25)39-23/h9-11,15-17,26,31,44H,12-14,18H2,1-8H3/t26-,31+,37+,38-/m1/s1
• InChIKey: KIXYMWTUDAASKV-DUXWEOANSA-N
• XLogP: 3.20
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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 (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641356) is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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 (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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 (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-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]3C[C@@]3(C)C(=O)C(C)=C(C)C(=O)[C@@]23C)cc1O.

What is the InChIKey of (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is KIXYMWTUDAASKV-DUXWEOANSA-N. The full InChI is InChI=1S/C38H41N5O9/c1-19-20(2)33(46)38(4)31(21-9-10-28(50-6)27(44)15-21)22-11-14-42-35(48)41(36(49)43(42)26(22)18-37(38,3)32(19)45)13-12-23-34(47)40(5)25-17-30(52-8)29(51-7)16-24(25)39-23/h9-11,15-17,26,31,44H,12-14,18H2,1-8H3/t26-,31+,37+,38-/m1/s1.

What are the key properties of (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

(2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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 711.77 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-3,5,6,8-tetramethyl-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 6641356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).