6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C28H27N5O2S — CID 11496957

About 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 11496957) has the molecular formula C28H27N5O2S and a molecular weight of 497.62 g/mol. Its IUPAC name is 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 11496957
• Molecular Formula: C28H27N5O2S
• Molecular Weight: 497.62 g/mol
• Exact Mass: 497.19
• IUPAC Name: 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(Oc4ccccc4)cc3)cc(C)c12
• InChI: InChI=1S/C28H27N5O2S/c1-3-34-26-25-24(31-28(32-26)33-15-13-29-14-16-33)23-18(2)17-22(30-27(23)36-25)19-9-11-21(12-10-19)35-20-7-5-4-6-8-20/h4-12,17,29H,3,13-16H2,1-2H3
• InChIKey: NOXYAYWVLZRNRF-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 72.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 11496957) is 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(Oc4ccccc4)cc3)cc(C)c12.

What is the InChIKey of 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is NOXYAYWVLZRNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2S/c1-3-34-26-25-24(31-28(32-26)33-15-13-29-14-16-33)23-18(2)17-22(30-27(23)36-25)19-9-11-21(12-10-19)35-20-7-5-4-6-8-20/h4-12,17,29H,3,13-16H2,1-2H3.

What are the key properties of 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 497.62 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-13-methyl-11-(4-phenoxyphenyl)-4-piperazin-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 11496957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).