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

C37H39N5O10 — CID 6641023

About (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641023) has the molecular formula C37H39N5O10 and a molecular weight of 713.74 g/mol. Its IUPAC name is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641023
• Molecular Formula: C37H39N5O10
• Molecular Weight: 713.74 g/mol
• Exact Mass: 713.27
• IUPAC Name: (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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)[C@@H]3C[C@H]5C(=O)C=C(C)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C37H39N5O10/c1-18-12-26(43)21-15-24-20(31(37(21,2)33(18)45)19-13-29(51-6)32(44)30(14-19)52-7)8-11-41-35(47)40(36(48)42(24)41)10-9-22-34(46)39(3)25-17-28(50-5)27(49-4)16-23(25)38-22/h8,12-14,16-17,21,24,31,44H,9-11,15H2,1-7H3/t21-,24+,31-,37+/m0/s1
• InChIKey: HJRRWIQLDNIDPT-TUWVFWEMSA-N
• XLogP: 2.43
• TPSA: 175.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.74
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641023) is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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)[C@@H]3C[C@H]5C(=O)C=C(C)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is HJRRWIQLDNIDPT-TUWVFWEMSA-N. The full InChI is InChI=1S/C37H39N5O10/c1-18-12-26(43)21-15-24-20(31(37(21,2)33(18)45)19-13-29(51-6)32(44)30(14-19)52-7)8-11-41-35(47)40(36(48)42(24)41)10-9-22-34(46)39(3)25-17-28(50-5)27(49-4)16-23(25)38-22/h8,12-14,16-17,21,24,31,44H,9-11,15H2,1-7H3/t21-,24+,31-,37+/m0/s1.

What are the key properties of (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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 713.74 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 15 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-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-dimethyl-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 6641023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).