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

C34H34Cl2N6O8 — CID 6639643

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

(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6639643) has the molecular formula C34H34Cl2N6O8 and a molecular weight of 725.59 g/mol. Its IUPAC name is (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6639643
• Molecular Formula: C34H34Cl2N6O8
• Molecular Weight: 725.59 g/mol
• Exact Mass: 724.18
• IUPAC Name: (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)[C@@H]3C[C@@]5(Cl)C(=O)N(C)C(=O)[C@@]5(Cl)[C@@H](c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C34H34Cl2N6O8/c1-16-11-18(12-17(2)27(16)43)26-19-7-10-41-31(47)40(32(48)42(41)23(19)15-33(35)29(45)39(4)30(46)34(26,33)36)9-8-20-28(44)38(3)22-14-25(50-6)24(49-5)13-21(22)37-20/h7,11-14,23,26,43H,8-10,15H2,1-6H3/t23-,26+,33-,34+/m1/s1
• InChIKey: MGHLXDMJVRGJJY-TTXYBDPCSA-N
• XLogP: 2.26
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.59
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6639643) is (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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)[C@@H]3C[C@@]5(Cl)C(=O)N(C)C(=O)[C@@]5(Cl)[C@@H](c5cc(C)c(O)c(C)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is MGHLXDMJVRGJJY-TTXYBDPCSA-N. The full InChI is InChI=1S/C34H34Cl2N6O8/c1-16-11-18(12-17(2)27(16)43)26-19-7-10-41-31(47)40(32(48)42(41)23(19)15-33(35)29(45)39(4)30(46)34(26,33)36)9-8-20-28(44)38(3)22-14-25(50-6)24(49-5)13-21(22)37-20/h7,11-14,23,26,43H,8-10,15H2,1-6H3/t23-,26+,33-,34+/m1/s1.

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

(1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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 725.59 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-11,15-dichloro-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-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 6639643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).