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

C35H35N5O8 — CID 6640999

About (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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 6640999) has the molecular formula C35H35N5O8 and a molecular weight of 653.69 g/mol. Its IUPAC name is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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: 6640999
• Molecular Formula: C35H35N5O8
• Molecular Weight: 653.69 g/mol
• Exact Mass: 653.25
• IUPAC Name: (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxyphenyl)-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](c5ccc(O)cc5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C35H35N5O8/c1-18-14-27(42)22-15-25-21(30(35(22,2)31(18)43)19-6-8-20(41)9-7-19)10-13-39-33(45)38(34(46)40(25)39)12-11-23-32(44)37(3)26-17-29(48-5)28(47-4)16-24(26)36-23/h6-10,14,16-17,22,25,30,41H,11-13,15H2,1-5H3/t22-,25+,30-,35+/m0/s1
• InChIKey: VVLHQXXCEVYJBD-YXZJTUDHSA-N
• XLogP: 2.41
• TPSA: 156.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.69
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-hydroxyphenyl)-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-hydroxyphenyl)-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 6640999) is (2S,3S,8R,10R)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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](c5ccc(O)cc5)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-hydroxyphenyl)-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 VVLHQXXCEVYJBD-YXZJTUDHSA-N. The full InChI is InChI=1S/C35H35N5O8/c1-18-14-27(42)22-15-25-21(30(35(22,2)31(18)43)19-6-8-20(41)9-7-19)10-13-39-33(45)38(34(46)40(25)39)12-11-23-32(44)37(3)26-17-29(48-5)28(47-4)16-24(26)36-23/h6-10,14,16-17,22,25,30,41H,11-13,15H2,1-5H3/t22-,25+,30-,35+/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-hydroxyphenyl)-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-hydroxyphenyl)-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 653.69 g/mol, XLogP of 2.41, 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)-13-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-2-(4-hydroxyphenyl)-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 6640999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).