12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine

C56H60BBrN12O4 — CID 159483315

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine (PubChem CID 159483315) has the molecular formula C56H60BBrN12O4 and a molecular weight of 1055.89 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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine.

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
• PubChem CID: 159483315
• Molecular Formula: C56H60BBrN12O4
• Molecular Weight: 1055.89 g/mol
• Exact Mass: 1054.41
• 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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1.CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C25H24N6O.C16H27BN2O3.C15H9BrN4/c1-31(2)9-4-10-32-24-7-6-17(14-28-24)19-11-21-20-12-22(18-5-3-8-26-13-18)27-16-23(20)30-25(21)29-15-19;1-15(2)16(3,4)22-17(21-15)13-8-9-14(18-12-13)20-11-7-10-19(5)6;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h3,5-8,11-16H,4,9-10H2,1-2H3,(H,29,30);8-9,12H,7,10-11H2,1-6H3;1-8H,(H,19,20)
• InChIKey: LXGSRABSNJWAHY-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 178.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.89
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine?

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine (CID 159483315) 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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine.

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine?

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CN(C)CCCOc1ccc(-c2cnc3[nH]c4cnc(-c5cccnc5)cc4c3c2)cn1.CN(C)CCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.

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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine?

The InChIKey is LXGSRABSNJWAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.C16H27BN2O3.C15H9BrN4/c1-31(2)9-4-10-32-24-7-6-17(14-28-24)19-11-21-20-12-22(18-5-3-8-26-13-18)27-16-23(20)30-25(21)29-15-19;1-15(2)16(3,4)22-17(21-15)13-8-9-14(18-12-13)20-11-7-10-19(5)6;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h3,5-8,11-16H,4,9-10H2,1-2H3,(H,29,30);8-9,12H,7,10-11H2,1-6H3;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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine has a molecular weight of 1055.89 g/mol, XLogP of 10.21, 14 rotatable bonds, 2 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;N,N-dimethyl-3-[[5-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)-2-pyridinyl]oxy]propan-1-amine;N,N-dimethyl-3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propan-1-amine is sourced from PubChem (CID 159483315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).