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

C47H39ClN6O8 — CID 6640333

About (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-phenyl-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-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (PubChem CID 6640333) has the molecular formula C47H39ClN6O8 and a molecular weight of 851.32 g/mol. Its IUPAC name is (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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: (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone
• PubChem CID: 6640333
• Molecular Formula: C47H39ClN6O8
• Molecular Weight: 851.32 g/mol
• Exact Mass: 850.25
• IUPAC Name: (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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)[C@@H]3C[C@H]5C(=O)N(c6cccc(Cl)c6)C(=O)[C@@]5(c5ccccc5)[C@@H](c5ccc6ccccc6c5O)C3=CC4)c(=O)n(C)c2cc1OC
• InChI: InChI=1S/C47H39ClN6O8/c1-50-37-25-39(62-3)38(61-2)24-35(37)49-34(43(50)57)19-20-51-45(59)52-21-18-31-36(54(52)46(51)60)23-33-42(56)53(29-14-9-13-28(48)22-29)44(58)47(33,27-11-5-4-6-12-27)40(31)32-17-16-26-10-7-8-15-30(26)41(32)55/h4-18,22,24-25,33,36,40,55H,19-21,23H2,1-3H3/t33-,36+,40+,47+/m0/s1
• InChIKey: RCYKWYVVRYKHDG-GDMQGOIWSA-N
• XLogP: 5.63
• TPSA: 159.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	851.32
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-phenyl-2,4,6,13-tetrazatetracyclo[7.7.0.02,6.011,15]hexadec-8-ene-3,5,12,14-tetrone (CID 6640333) is (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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)[C@@H]3C[C@H]5C(=O)N(c6cccc(Cl)c6)C(=O)[C@@]5(c5ccccc5)[C@@H](c5ccc6ccccc6c5O)C3=CC4)c(=O)n(C)c2cc1OC.

What is the InChIKey of (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 RCYKWYVVRYKHDG-GDMQGOIWSA-N. The full InChI is InChI=1S/C47H39ClN6O8/c1-50-37-25-39(62-3)38(61-2)24-35(37)49-34(43(50)57)19-20-51-45(59)52-21-18-31-36(54(52)46(51)60)23-33-42(56)53(29-14-9-13-28(48)22-29)44(58)47(33,27-11-5-4-6-12-27)40(31)32-17-16-26-10-7-8-15-30(26)41(32)55/h4-18,22,24-25,33,36,40,55H,19-21,23H2,1-3H3/t33-,36+,40+,47+/m0/s1.

What are the key properties of (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-11-phenyl-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-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 851.32 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10R,11S,15R)-13-(3-chlorophenyl)-4-[2-(6,7-dimethoxy-4-methyl-3-oxoquinoxalin-2-yl)ethyl]-10-(1-hydroxynaphthalen-2-yl)-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 6640333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).