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

C61H65BBrN11O6 — CID 158436963

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

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine (PubChem CID 158436963) has the molecular formula C61H65BBrN11O6 and a molecular weight of 1138.98 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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine.

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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine
• PubChem CID: 158436963
• Molecular Formula: C61H65BBrN11O6
• Molecular Weight: 1138.98 g/mol
• Exact Mass: 1137.44
• 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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(OCCCN3CCOCC3)nc2)OC1(C)C.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCOCC5)cc4)cc23)c1
• InChI: InChI=1S/C28H27N5O2.C18H29BN2O4.C15H9BrN4/c1-3-21(17-29-8-1)26-16-24-25-15-22(18-31-28(25)32-27(24)19-30-26)20-4-6-23(7-5-20)35-12-2-9-33-10-13-34-14-11-33;1-17(2)18(3,4)25-19(24-17)15-6-7-16(20-14-15)23-11-5-8-21-9-12-22-13-10-21;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h1,3-8,15-19H,2,9-14H2,(H,31,32);6-7,14H,5,8-13H2,1-4H3;1-8H,(H,19,20)
• InChIKey: HCIQKTZCKUSAJM-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 183.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.98
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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

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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine (CID 158436963) 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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine.

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

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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.CC1(C)OB(c2ccc(OCCCN3CCOCC3)nc2)OC1(C)C.c1cncc(-c2cc3c(cn2)[nH]c2ncc(-c4ccc(OCCCN5CCOCC5)cc4)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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine?

The InChIKey is HCIQKTZCKUSAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2.C18H29BN2O4.C15H9BrN4/c1-3-21(17-29-8-1)26-16-24-25-15-22(18-31-28(25)32-27(24)19-30-26)20-4-6-23(7-5-20)35-12-2-9-33-10-13-34-14-11-33;1-17(2)18(3,4)25-19(24-17)15-6-7-16(20-14-15)23-11-5-8-21-9-12-22-13-10-21;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10/h1,3-8,15-19H,2,9-14H2,(H,31,32);6-7,14H,5,8-13H2,1-4H3;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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine has a molecular weight of 1138.98 g/mol, XLogP of 10.36, 14 rotatable bonds, 2 hydrogen bond donors, and 15 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;4-[3-[4-(4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-12-yl)phenoxy]propyl]morpholine;4-[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]propyl]morpholine is sourced from PubChem (CID 158436963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).