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

C36H37N5O9 — CID 6640996

About (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 6640996) has the molecular formula C36H37N5O9 and a molecular weight of 683.72 g/mol. Its IUPAC name is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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: 6640996
• Molecular Formula: C36H37N5O9
• Molecular Weight: 683.72 g/mol
• Exact Mass: 683.26
• IUPAC Name: (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-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: COc1ccc([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@H]3C(=O)C=C(C)C(=O)[C@@]23C)cc1O
• InChI: InChI=1S/C36H37N5O9/c1-18-13-26(42)21-15-24-20(31(36(21,2)32(18)44)19-7-8-28(48-4)27(43)14-19)9-12-40-34(46)39(35(47)41(24)40)11-10-22-33(45)38(3)25-17-30(50-6)29(49-5)16-23(25)37-22/h7-9,13-14,16-17,21,24,31,43H,10-12,15H2,1-6H3/t21-,24+,31-,36+/m0/s1
• InChIKey: XPBVZYNCSHORRW-NAPWTAKISA-N
• XLogP: 2.42
• TPSA: 165.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.72
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 6640996) is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 COc1ccc([C@H]2C3=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n4[C@@H]3C[C@H]3C(=O)C=C(C)C(=O)[C@@]23C)cc1O.

What is the InChIKey of (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(3-hydroxy-4-methoxyphenyl)-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 XPBVZYNCSHORRW-NAPWTAKISA-N. The full InChI is InChI=1S/C36H37N5O9/c1-18-13-26(42)21-15-24-20(31(36(21,2)32(18)44)19-7-8-28(48-4)27(43)14-19)9-12-40-34(46)39(35(47)41(24)40)11-10-22-33(45)38(3)25-17-30(50-6)29(49-5)16-23(25)37-22/h7-9,13-14,16-17,21,24,31,43H,10-12,15H2,1-6H3/t21-,24+,31-,36+/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-(3-hydroxy-4-methoxyphenyl)-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-(3-hydroxy-4-methoxyphenyl)-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 683.72 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 14 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-(3-hydroxy-4-methoxyphenyl)-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 6640996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).