9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C26H21ClN4O3 — CID 5048119

About 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 5048119) has the molecular formula C26H21ClN4O3 and a molecular weight of 472.93 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• PubChem CID: 5048119
• Molecular Formula: C26H21ClN4O3
• Molecular Weight: 472.93 g/mol
• Exact Mass: 472.13
• IUPAC Name: 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
• SMILES: COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(Cl)cc2)cc1OC
• InChI: InChI=1S/C26H21ClN4O3/c1-32-20-12-9-16(13-21(20)33-2)24-22-23(30-26-28-14-29-31(24)26)18-5-3-4-6-19(18)34-25(22)15-7-10-17(27)11-8-15/h3-14,24-25H,1-2H3,(H,28,29,30)
• InChIKey: PCPLHJIVDHEEQI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.93
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The IUPAC name of 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 5048119) is 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

What is the SMILES notation for 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The canonical SMILES for 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2OC3c2ccc(Cl)cc2)cc1OC.

What is the InChIKey of 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

The InChIKey is PCPLHJIVDHEEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O3/c1-32-20-12-9-16(13-21(20)33-2)24-22-23(30-26-28-14-29-31(24)26)18-5-3-4-6-19(18)34-25(22)15-7-10-17(27)11-8-15/h3-14,24-25H,1-2H3,(H,28,29,30).

What are the key properties of 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?

9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 472.93 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-11-(3,4-dimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 5048119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).