N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

C52H72BF3N12O7S — CID 158446276

About N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (PubChem CID 158446276) has the molecular formula C52H72BF3N12O7S and a molecular weight of 1077.10 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.

Molecular Properties

• Compound Name: N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
• PubChem CID: 158446276
• Molecular Formula: C52H72BF3N12O7S
• Molecular Weight: 1077.10 g/mol
• Exact Mass: 1076.54
• IUPAC Name: N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate
• SMILES: C.CCN(CC)CCn1nc(C)c(-c2cc3c(cn2)[nH]c2ncc(OC)cc23)c1C.CCN(CC)CCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
• InChI: InChI=1S/C22H28N6O.C17H32BN3O2.C12H8F3N3O4S.CH4/c1-6-27(7-2)8-9-28-15(4)21(14(3)26-28)19-11-17-18-10-16(29-5)12-24-22(18)25-20(17)13-23-19;1-9-20(10-2)11-12-21-14(4)15(13(3)19-21)18-22-16(5,6)17(7,8)23-18;1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6;/h10-13H,6-9H2,1-5H3,(H,24,25);9-12H2,1-8H3;2-5H,1H3,(H,17,18);1H4
• InChIKey: HDKVPYWQJZUVKC-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 205.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.10
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?

The IUPAC name of N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate (CID 158446276) is N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate.

What is the SMILES notation for N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?

The canonical SMILES for N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is C.CCN(CC)CCn1nc(C)c(-c2cc3c(cn2)[nH]c2ncc(OC)cc23)c1C.CCN(CC)CCn1nc(C)c(B2OC(C)(C)C(C)(C)O2)c1C.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.

What is the InChIKey of N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?

The InChIKey is HDKVPYWQJZUVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.C17H32BN3O2.C12H8F3N3O4S.CH4/c1-6-27(7-2)8-9-28-15(4)21(14(3)26-28)19-11-17-18-10-16(29-5)12-24-22(18)25-20(17)13-23-19;1-9-20(10-2)11-12-21-14(4)15(13(3)19-21)18-22-16(5,6)17(7,8)23-18;1-21-6-2-8-7-3-10(22-23(19,20)12(13,14)15)16-5-9(7)18-11(8)17-4-6;/h10-13H,6-9H2,1-5H3,(H,24,25);9-12H2,1-8H3;2-5H,1H3,(H,17,18);1H4.

What are the key properties of N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate?

N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate has a molecular weight of 1077.10 g/mol, XLogP of 9.07, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-2-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)-3,5-dimethylpyrazol-1-yl]ethanamine;2-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]-N,N-diethylethanamine;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate is sourced from PubChem (CID 158446276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).