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

C33H31N5O9 — CID 6641887

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

(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (PubChem CID 6641887) has the molecular formula C33H31N5O9 and a molecular weight of 641.64 g/mol. Its IUPAC name is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

Molecular Properties

• Compound Name: (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• PubChem CID: 6641887
• Molecular Formula: C33H31N5O9
• Molecular Weight: 641.64 g/mol
• Exact Mass: 641.21
• IUPAC Name: (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C=C(C)C5=O)[C@@H](c5ccc(CO)o5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C33H31N5O9/c1-16-11-24(40)28-19(30(16)41)12-22-18(29(28)25-6-5-17(15-39)47-25)7-10-37-32(43)36(33(44)38(22)37)9-8-20-31(42)35(2)23-14-27(46-4)26(45-3)13-21(23)34-20/h5-7,11,13-14,22,29,39H,8-10,12,15H2,1-4H3/t22-,29-/m1/s1
• InChIKey: WBQURPFBXIDWMM-KPURRNSFSA-N
• XLogP: 1.47
• TPSA: 169.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.64
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The IUPAC name of (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone (CID 6641887) is (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone.

What is the SMILES notation for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone?

The canonical SMILES for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)[C@@H]3CC5=C(C(=O)C=C(C)C5=O)[C@@H](c5ccc(CO)o5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is WBQURPFBXIDWMM-KPURRNSFSA-N. The full InChI is InChI=1S/C33H31N5O9/c1-16-11-24(40)28-19(30(16)41)12-22-18(29(28)25-6-5-17(15-39)47-25)7-10-37-32(43)36(33(44)38(22)37)9-8-20-31(42)35(2)23-14-27(46-4)26(45-3)13-21(23)34-20/h5-7,11,13-14,22,29,39H,8-10,12,15H2,1-4H3/t22-,29-/m1/s1.

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

(2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone has a molecular weight of 641.64 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-[5-(hydroxymethyl)furan-2-yl]-6-methyl-11,13,15-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3(8),5-triene-4,7,12,14-tetrone is sourced from PubChem (CID 6641887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).