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

C47H45ClN8O10S — CID 6640699

About (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640699) has the molecular formula C47H45ClN8O10S and a molecular weight of 949.44 g/mol. Its IUPAC name is (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640699
• Molecular Formula: C47H45ClN8O10S
• Molecular Weight: 949.44 g/mol
• Exact Mass: 948.27
• IUPAC Name: (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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@H]5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C47H45ClN8O10S/c1-22-26-17-24(48)9-10-37(26)67-41(22)30-20-38(52(4)50-30)55-42(58)27-18-31-25(39(47(27,2)44(55)60)23-15-35(65-7)40(57)36(16-23)66-8)11-14-54-45(61)53(46(62)56(31)54)13-12-28-43(59)51(3)32-21-34(64-6)33(63-5)19-29(32)49-28/h9-11,15-17,19-21,27,31,39,57H,12-14,18H2,1-8H3/t27-,31+,39-,47+/m0/s1
• InChIKey: YDYMGYRNVRCVNY-GLVITQASSA-N
• XLogP: 5.48
• TPSA: 196.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.44
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-methyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640699) is (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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@H]5C(=O)N(c6cc(-c7sc8ccc(Cl)cc8c7C)nn6C)C(=O)[C@@]5(C)[C@@H](c5cc(OC)c(O)c(OC)c5)C3=CC4)c(=O)n(C)c2cc1OC.

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

The InChIKey is YDYMGYRNVRCVNY-GLVITQASSA-N. The full InChI is InChI=1S/C47H45ClN8O10S/c1-22-26-17-24(48)9-10-37(26)67-41(22)30-20-38(52(4)50-30)55-42(58)27-18-31-25(39(47(27,2)44(55)60)23-15-35(65-7)40(57)36(16-23)66-8)11-14-54-45(61)53(46(62)56(31)54)13-12-28-43(59)51(3)32-21-34(64-6)33(63-5)19-29(32)49-28/h9-11,15-17,19-21,27,31,39,57H,12-14,18H2,1-8H3/t27-,31+,39-,47+/m0/s1.

What are the key properties of (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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 949.44 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10S,11S,15R)-13-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(4-hydroxy-3,5-dimethoxyphenyl)-11-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 6640699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).