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

C35H31Cl4N5O9 — CID 6641533

About (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[4-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (PubChem CID 6641533) has the molecular formula C35H31Cl4N5O9 and a molecular weight of 807.47 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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone
• PubChem CID: 6641533
• Molecular Formula: C35H31Cl4N5O9
• Molecular Weight: 807.47 g/mol
• Exact Mass: 805.09
• 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-(2-hydroxyethoxy)phenyl]-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](c5ccc(OCCO)cc5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C35H31Cl4N5O9/c1-41-22-15-25(52-3)24(51-2)14-21(22)40-20(31(41)48)9-10-42-32(49)43-11-8-19-23(44(43)33(42)50)16-34(38)29(46)27(36)28(37)30(47)35(34,39)26(19)17-4-6-18(7-5-17)53-13-12-45/h4-8,14-15,23,26,45H,9-13,16H2,1-3H3/t23-,26+,34-,35+/m1/s1
• InChIKey: BYUAOTRPURQGPQ-ZYJZBSTBSA-N
• XLogP: 3.15
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.47
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone (CID 6641533) is (2S,3S,8R,10R)-3,5,6,8-tetrachloro-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[4-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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](c5ccc(OCCO)cc5)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-(2-hydroxyethoxy)phenyl]-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),5-diene-4,7,12,14-tetrone?

The InChIKey is BYUAOTRPURQGPQ-ZYJZBSTBSA-N. The full InChI is InChI=1S/C35H31Cl4N5O9/c1-41-22-15-25(52-3)24(51-2)14-21(22)40-20(31(41)48)9-10-42-32(49)43-11-8-19-23(44(43)33(42)50)16-34(38)29(46)27(36)28(37)30(47)35(34,39)26(19)17-4-6-18(7-5-17)53-13-12-45/h4-8,14-15,23,26,45H,9-13,16H2,1-3H3/t23-,26+,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-(2-hydroxyethoxy)phenyl]-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-(2-hydroxyethoxy)phenyl]-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 807.47 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 14 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-(2-hydroxyethoxy)phenyl]-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 6641533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).