(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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

C40H43N5O8 — CID 6641344

About (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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

(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 6641344) has the molecular formula C40H43N5O8 and a molecular weight of 721.81 g/mol. Its IUPAC name is (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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: (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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: 6641344
• Molecular Formula: C40H43N5O8
• Molecular Weight: 721.81 g/mol
• Exact Mass: 721.31
• IUPAC Name: (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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: C=CCc1cccc([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)c1O
• InChI: InChI=1S/C40H43N5O8/c1-9-11-23-12-10-13-25(33(23)46)32-24-14-17-44-37(50)43(16-15-26-36(49)42(6)28-19-31(53-8)30(52-7)18-27(28)41-26)38(51)45(44)29(24)20-39(4)34(47)21(2)22(3)35(48)40(32,39)5/h9-10,12-14,18-19,29,32,46H,1,11,15-17,20H2,2-8H3/t29-,32-,39+,40-/m1/s1
• InChIKey: WZTFLQCFBIQEQU-RITBOCMPSA-N
• XLogP: 3.92
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.81
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 6641344) is (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 C=CCc1cccc([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)c1O.

What is the InChIKey of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 WZTFLQCFBIQEQU-RITBOCMPSA-N. The full InChI is InChI=1S/C40H43N5O8/c1-9-11-23-12-10-13-25(33(23)46)32-24-14-17-44-37(50)43(16-15-26-36(49)42(6)28-19-31(53-8)30(52-7)18-27(28)41-26)38(51)45(44)29(24)20-39(4)34(47)21(2)22(3)35(48)40(32,39)5/h9-10,12-14,18-19,29,32,46H,1,11,15-17,20H2,2-8H3/t29-,32-,39+,40-/m1/s1.

What are the key properties of (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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?

(2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 721.81 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(2-hydroxy-3-prop-2-enylphenyl)-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 6641344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).