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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine

C64H72BBrN12O8S2 — CID 159938260

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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine (PubChem CID 159938260) has the molecular formula C64H72BBrN12O8S2 and a molecular weight of 1292.21 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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
• PubChem CID: 159938260
• Molecular Formula: C64H72BBrN12O8S2
• Molecular Weight: 1292.21 g/mol
• Exact Mass: 1290.43
• 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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(OCCCN3CCN(S(C)(=O)=O)CC3)cc2)OC1(C)C.CS(=O)(=O)N1CCN(CCCOc2ccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1
• InChI: InChI=1S/C29H30N6O3S.C20H33BN2O5S.C15H9BrN4/c1-39(36,37)35-13-11-34(12-14-35)10-3-15-38-24-7-5-21(6-8-24)23-16-26-25-17-27(22-4-2-9-30-18-22)31-20-28(25)33-29(26)32-19-23;1-19(2)20(3,4)28-21(27-19)17-7-9-18(10-8-17)26-16-6-11-22-12-14-23(15-13-22)29(5,24)25;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h2,4-9,16-20H,3,10-15H2,1H3,(H,32,33);7-10H,6,11-16H2,1-5H3;1-8H,(H,19,20)
• InChIKey: OANRFBZHFSCXFT-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 227.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1292.21
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine (CID 159938260) 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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(OCCCN3CCN(S(C)(=O)=O)CC3)cc2)OC1(C)C.CS(=O)(=O)N1CCN(CCCOc2ccc(-c3cnc4[nH]c5cnc(-c6cccnc6)cc5c4c3)cc2)CC1.

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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine?

The InChIKey is OANRFBZHFSCXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O3S.C20H33BN2O5S.C15H9BrN4/c1-39(36,37)35-13-11-34(12-14-35)10-3-15-38-24-7-5-21(6-8-24)23-16-26-25-17-27(22-4-2-9-30-18-22)31-20-28(25)33-29(26)32-19-23;1-19(2)20(3,4)28-21(27-19)17-7-9-18(10-8-17)26-16-6-11-22-12-14-23(15-13-22)29(5,24)25;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h2,4-9,16-20H,3,10-15H2,1H3,(H,32,33);7-10H,6,11-16H2,1-5H3;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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine has a molecular weight of 1292.21 g/mol, XLogP of 9.45, 16 rotatable bonds, 2 hydrogen bond donors, and 16 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-[4-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;1-methylsulfonyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperazine is sourced from PubChem (CID 159938260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).