potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid

C28H26KN6O3S+ — CID 160706662

About potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid

potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid (PubChem CID 160706662) has the molecular formula C28H26KN6O3S+ and a molecular weight of 565.72 g/mol. Its IUPAC name is potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid.

Molecular Properties

• Compound Name: potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid
• PubChem CID: 160706662
• Molecular Formula: C28H26KN6O3S+
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.14
• IUPAC Name: potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4cccc(C(=O)O)c4)cc3)nc(C)c12.[K+]
• InChI: InChI=1S/C28H26N6O3S.K/c1-3-37-25-23-22(31-28(33-25)34-13-11-29-12-14-34)21-16(2)30-24(32-26(21)38-23)18-9-7-17(8-10-18)19-5-4-6-20(15-19)27(35)36;/h4-10,15,29H,3,11-14H2,1-2H3,(H,35,36);/q;+1
• InChIKey: MTUNEPSKESEGIR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 113.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid?

The IUPAC name of potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid (CID 160706662) is potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid.

What is the SMILES notation for potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid?

The canonical SMILES for potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-c4cccc(C(=O)O)c4)cc3)nc(C)c12.[K+].

What is the InChIKey of potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid?

The InChIKey is MTUNEPSKESEGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3S.K/c1-3-37-25-23-22(31-28(33-25)34-13-11-29-12-14-34)21-16(2)30-24(32-26(21)38-23)18-9-7-17(8-10-18)19-5-4-6-20(15-19)27(35)36;/h4-10,15,29H,3,11-14H2,1-2H3,(H,35,36);/q;+1.

What are the key properties of potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid?

potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid has a molecular weight of 565.72 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 3-[4-(6-ethoxy-13-methyl-4-piperazin-1-yl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-11-yl)phenyl]benzoic acid is sourced from PubChem (CID 160706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).