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

C46H43Cl2N7O11 — CID 6640363

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

(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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 6640363) has the molecular formula C46H43Cl2N7O11 and a molecular weight of 940.79 g/mol. Its IUPAC name is (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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: 6640363
• Molecular Formula: C46H43Cl2N7O11
• Molecular Weight: 940.79 g/mol
• Exact Mass: 939.24
• IUPAC Name: (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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]3c2c(O)cc(OC)cc2OC)cc1
• InChI: InChI=1S/C46H43Cl2N7O11/c1-51-34-22-37(65-5)36(64-4)21-32(34)49-31(42(51)58)14-15-52-44(60)53-16-13-27-33(55(53)45(52)61)20-28-41(57)54(50-30-12-9-24(47)17-29(30)48)43(59)46(28,23-7-10-25(62-2)11-8-23)40(27)39-35(56)18-26(63-3)19-38(39)66-6/h7-13,17-19,21-22,28,33,40,50,56H,14-16,20H2,1-6H3/t28-,33+,40+,46+/m0/s1
• InChIKey: DOCZWJXOBXNMEX-AQLJYZINSA-N
• XLogP: 4.98
• TPSA: 199.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.79
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640363) is (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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]3c2c(O)cc(OC)cc2OC)cc1.

What is the InChIKey of (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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 DOCZWJXOBXNMEX-AQLJYZINSA-N. The full InChI is InChI=1S/C46H43Cl2N7O11/c1-51-34-22-37(65-5)36(64-4)21-32(34)49-31(42(51)58)14-15-52-44(60)53-16-13-27-33(55(53)45(52)61)20-28-41(57)54(50-30-12-9-24(47)17-29(30)48)43(59)46(28,23-7-10-25(62-2)11-8-23)40(27)39-35(56)18-26(63-3)19-38(39)66-6/h7-13,17-19,21-22,28,33,40,50,56H,14-16,20H2,1-6H3/t28-,33+,40+,46+/m0/s1.

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

(1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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 940.79 g/mol, XLogP of 4.98, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4,6-dimethoxyphenyl)-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 6640363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).