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

C45H41Cl2N7O10 — CID 6640414

About (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-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 6640414) has the molecular formula C45H41Cl2N7O10 and a molecular weight of 910.77 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-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-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: 6640414
• Molecular Formula: C45H41Cl2N7O10
• Molecular Weight: 910.77 g/mol
• Exact Mass: 909.23
• IUPAC Name: (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-2-methoxyphenyl)-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]3c2ccc(O)cc2OC)cc1
• InChI: InChI=1S/C45H41Cl2N7O10/c1-50-35-22-38(64-5)37(63-4)21-33(35)48-32(41(50)57)15-16-51-43(59)52-17-14-27-34(54(52)44(51)60)20-29-40(56)53(49-31-13-8-24(46)18-30(31)47)42(58)45(29,23-6-10-26(61-2)11-7-23)39(27)28-12-9-25(55)19-36(28)62-3/h6-14,18-19,21-22,29,34,39,49,55H,15-17,20H2,1-5H3/t29-,34+,39+,45+/m0/s1
• InChIKey: QJZPQUXOZBRDLB-NVWHIHCISA-N
• XLogP: 4.97
• TPSA: 190.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.77
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-11-(4-methoxyphenyl)-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640414) is (1R,10R,11S,15R)-13-(2,4-dichloroanilino)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-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]3c2ccc(O)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-(4-hydroxy-2-methoxyphenyl)-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 QJZPQUXOZBRDLB-NVWHIHCISA-N. The full InChI is InChI=1S/C45H41Cl2N7O10/c1-50-35-22-38(64-5)37(63-4)21-33(35)48-32(41(50)57)15-16-51-43(59)52-17-14-27-34(54(52)44(51)60)20-29-40(56)53(49-31-13-8-24(46)18-30(31)47)42(58)45(29,23-6-10-26(61-2)11-7-23)39(27)28-12-9-25(55)19-36(28)62-3/h6-14,18-19,21-22,29,34,39,49,55H,15-17,20H2,1-5H3/t29-,34+,39+,45+/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-(4-hydroxy-2-methoxyphenyl)-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-(4-hydroxy-2-methoxyphenyl)-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 910.77 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 16 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-(4-hydroxy-2-methoxyphenyl)-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 6640414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).