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

C27H23ClN4O4 — CID 4086051

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

4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 4086051) has the molecular formula C27H23ClN4O4 and a molecular weight of 502.96 g/mol. Its IUPAC name is 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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: 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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: 4086051
• Molecular Formula: C27H23ClN4O4
• Molecular Weight: 502.96 g/mol
• Exact Mass: 502.14
• IUPAC Name: 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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)c2cc(Cl)ccc2OC3c2ccc(OC)cc2OC)cc1
• InChI: InChI=1S/C27H23ClN4O4/c1-33-17-7-4-15(5-8-17)25-23-24(31-27-29-14-30-32(25)27)20-12-16(28)6-11-21(20)36-26(23)19-10-9-18(34-2)13-22(19)35-3/h4-14,25-26H,1-3H3,(H,29,30,31)
• InChIKey: UBDFFVMQEBPOEG-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 79.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.96
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 4086051) is 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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)c2cc(Cl)ccc2OC3c2ccc(OC)cc2OC)cc1.

What is the InChIKey of 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 UBDFFVMQEBPOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O4/c1-33-17-7-4-15(5-8-17)25-23-24(31-27-29-14-30-32(25)27)20-12-16(28)6-11-21(20)36-26(23)19-10-9-18(34-2)13-22(19)35-3/h4-14,25-26H,1-3H3,(H,29,30,31).

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

4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 502.96 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-9-(2,4-dimethoxyphenyl)-11-(4-methoxyphenyl)-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 4086051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).