13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

C50H43ClN6O9 — CID 5197271

About 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone

13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 5197271) has the molecular formula C50H43ClN6O9 and a molecular weight of 907.38 g/mol. Its IUPAC name is 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone.

Molecular Properties

• Compound Name: 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 5197271
• Molecular Formula: C50H43ClN6O9
• Molecular Weight: 907.38 g/mol
• Exact Mass: 906.28
• IUPAC Name: 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• SMILES: COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C(c5ccc(OCc6ccccc6)cc5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C50H43ClN6O9/c1-53-40-27-43(65-3)42(64-2)26-38(40)52-37(46(53)60)20-21-54-48(62)55-22-19-34-39(57(55)49(54)63)25-36-45(59)56(32-16-10-15-31(51)23-32)47(61)50(36,30-13-8-5-9-14-30)44(34)35-18-17-33(24-41(35)58)66-28-29-11-6-4-7-12-29/h4-19,23-24,26-27,36,39,44,58H,20-22,25,28H2,1-3H3
• InChIKey: OSRSPAZDVBDATG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 169.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.38
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The IUPAC name of 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 5197271) is 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-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 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone?

The canonical SMILES for 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone is COc1cc2nc(CCn3c(=O)n4n(c3=O)C3CC5C(=O)N(c6cccc(Cl)c6)C(=O)C5(c5ccccc5)C(c5ccc(OCc6ccccc6)cc5O)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is OSRSPAZDVBDATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43ClN6O9/c1-53-40-27-43(65-3)42(64-2)26-38(40)52-37(46(53)60)20-21-54-48(62)55-22-19-34-39(57(55)49(54)63)25-36-45(59)56(32-16-10-15-31(51)23-32)47(61)50(36,30-13-8-5-9-14-30)44(34)35-18-17-33(24-41(35)58)66-28-29-11-6-4-7-12-29/h4-19,23-24,26-27,36,39,44,58H,20-22,25,28H2,1-3H3.

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

13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-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 907.38 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(2-hydroxy-4-phenylmethoxyphenyl)-11-phenyl-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 5197271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).