(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C46H43Cl2N7O9 — CID 6640411

About (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640411) has the molecular formula C46H43Cl2N7O9 and a molecular weight of 908.80 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640411
• Molecular Formula: C46H43Cl2N7O9
• Molecular Weight: 908.80 g/mol
• Exact Mass: 907.25
• IUPAC Name: (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n42)[C@@H]3c2cc(C)c(O)c(C)c2)cc1
• InChI: InChI=1S/C46H43Cl2N7O9/c1-23-17-25(18-24(2)40(23)56)39-29-13-16-53-44(60)52(15-14-33-42(58)51(3)36-22-38(64-6)37(63-5)21-34(36)49-33)45(61)55(53)35(29)20-30-41(57)54(50-32-12-9-27(47)19-31(32)48)43(59)46(30,39)26-7-10-28(62-4)11-8-26/h7-13,17-19,21-22,30,35,39,50,56H,14-16,20H2,1-6H3/t30-,35+,39-,46+/m0/s1
• InChIKey: FBUBHSLXWACOMJ-GSALIZGSSA-N
• XLogP: 5.57
• TPSA: 181.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.80
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640411) is (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

What is the SMILES notation for (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1ccc([C@@]23C(=O)N(Nc4ccc(Cl)cc4Cl)C(=O)[C@@H]2C[C@@H]2C(=CCn4c(=O)n(CCc5nc6cc(OC)c(OC)cc6n(C)c5=O)c(=O)n42)[C@@H]3c2cc(C)c(O)c(C)c2)cc1.

What is the InChIKey of (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The InChIKey is FBUBHSLXWACOMJ-GSALIZGSSA-N. The full InChI is InChI=1S/C46H43Cl2N7O9/c1-23-17-25(18-24(2)40(23)56)39-29-13-16-53-44(60)52(15-14-33-42(58)51(3)36-22-38(64-6)37(63-5)21-34(36)49-33)45(61)55(53)35(29)20-30-41(57)54(50-32-12-9-27(47)19-31(32)48)43(59)46(30,39)26-7-10-28(62-4)11-8-26/h7-13,17-19,21-22,30,35,39,50,56H,14-16,20H2,1-6H3/t30-,35+,39-,46+/m0/s1.

What are the key properties of (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

(1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone has a molecular weight of 908.80 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is sourced from PubChem (CID 6640411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).