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

C35H31Cl4N5O8 — CID 6641491

About (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641491) has the molecular formula C35H31Cl4N5O8 and a molecular weight of 791.47 g/mol. Its IUPAC name is (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641491
• Molecular Formula: C35H31Cl4N5O8
• Molecular Weight: 791.47 g/mol
• Exact Mass: 789.09
• IUPAC Name: (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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@@]5(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]5(Cl)[C@@H](c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C35H31Cl4N5O8/c1-15-10-17(11-16(2)28(15)45)25-18-6-9-43-32(49)42(8-7-19-31(48)41(3)21-13-24(52-5)23(51-4)12-20(21)40-19)33(50)44(43)22(18)14-34(38)29(46)26(36)27(37)30(47)35(25,34)39/h6,10-13,22,25,45H,7-9,14H2,1-5H3/t22-,25+,34-,35+/m1/s1
• InChIKey: OCETUAQKVNUCGR-KREZGERGSA-N
• XLogP: 4.11
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.47
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641491) is (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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@@]5(Cl)C(=O)C(Cl)=C(Cl)C(=O)[C@@]5(Cl)[C@@H](c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is OCETUAQKVNUCGR-KREZGERGSA-N. The full InChI is InChI=1S/C35H31Cl4N5O8/c1-15-10-17(11-16(2)28(15)45)25-18-6-9-43-32(49)42(8-7-19-31(48)41(3)21-13-24(52-5)23(51-4)12-20(21)40-19)33(50)44(43)22(18)14-34(38)29(46)26(36)27(37)30(47)35(25,34)39/h6,10-13,22,25,45H,7-9,14H2,1-5H3/t22-,25+,34-,35+/m1/s1.

What are the key properties of (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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 791.47 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxy-3,5-dimethylphenyl)-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 6641491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).