12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

C54H54BBrN14O2 — CID 161475157

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (PubChem CID 161475157) has the molecular formula C54H54BBrN14O2 and a molecular weight of 1021.84 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

Molecular Properties

• Compound Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
• PubChem CID: 161475157
• Molecular Formula: C54H54BBrN14O2
• Molecular Weight: 1021.84 g/mol
• Exact Mass: 1020.38
• IUPAC Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(N5CCNCC5)nc4)cc23)c1
• InChI: InChI=1S/C24H21N7.C15H24BN3O2.C15H9BrN4/c1-2-17(12-26-5-1)21-11-19-20-10-18(14-29-24(20)30-22(19)15-27-21)16-3-4-23(28-13-16)31-8-6-25-7-9-31;1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h1-5,10-15,25H,6-9H2,(H,29,30);5-6,11,17H,7-10H2,1-4H3;1-8H,(H,19,20)
• InChIKey: WDPQGSCJGVBUHY-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 183.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.84
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine (CID 161475157) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine.

What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(N3CCNCC3)nc2)OC1(C)C.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(N5CCNCC5)nc4)cc23)c1.

What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

The InChIKey is WDPQGSCJGVBUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7.C15H24BN3O2.C15H9BrN4/c1-2-17(12-26-5-1)21-11-19-20-10-18(14-29-24(20)30-22(19)15-27-21)16-3-4-23(28-13-16)31-8-6-25-7-9-31;1-14(2)15(3,4)21-16(20-14)12-5-6-13(18-11-12)19-9-7-17-8-10-19;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h1-5,10-15,25H,6-9H2,(H,29,30);5-6,11,17H,7-10H2,1-4H3;1-8H,(H,19,20).

What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine has a molecular weight of 1021.84 g/mol, XLogP of 8.37, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-(6-piperazin-1-yl-3-pyridinyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]piperazine is sourced from PubChem (CID 161475157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).