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

C50H68BF3N12O7S — CID 158386176

About N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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 158386176) has the molecular formula C50H68BF3N12O7S and a molecular weight of 1049.04 g/mol. Its IUPAC name is N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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: 158386176
• Molecular Formula: C50H68BF3N12O7S
• Molecular Weight: 1049.04 g/mol
• Exact Mass: 1048.51
• IUPAC Name: N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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)CCCn1cc(-c2cc3c(cn2)[nH]c2ncc(OC)cc23)cn1.CCN(CC)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
• InChI: InChI=1S/C21H26N6O.C16H30BN3O2.C12H8F3N3O4S.CH4/c1-4-26(5-2)7-6-8-27-14-15(11-24-27)19-10-17-18-9-16(28-3)12-23-21(18)25-20(17)13-22-19;1-7-19(8-2)10-9-11-20-13-14(12-18-20)17-21-15(3,4)16(5,6)22-17;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;/h9-14H,4-8H2,1-3H3,(H,23,25);12-13H,7-11H2,1-6H3;2-5H,1H3,(H,17,18);1H4
• InChIKey: GWKBIXAEUVJRKK-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 205.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1049.04
LogP ≤ 5	8.61
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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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 158386176) is N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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)CCCn1cc(-c2cc3c(cn2)[nH]c2ncc(OC)cc23)cn1.CCN(CC)CCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.

What is the InChIKey of N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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 GWKBIXAEUVJRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.C16H30BN3O2.C12H8F3N3O4S.CH4/c1-4-26(5-2)7-6-8-27-14-15(11-24-27)19-10-17-18-9-16(28-3)12-23-21(18)25-20(17)13-22-19;1-7-19(8-2)10-9-11-20-13-14(12-18-20)17-21-15(3,4)16(5,6)22-17;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;/h9-14H,4-8H2,1-3H3,(H,23,25);12-13H,7-11H2,1-6H3;2-5H,1H3,(H,17,18);1H4.

What are the key properties of N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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 1049.04 g/mol, XLogP of 8.61, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[4-(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)pyrazol-1-yl]propan-1-amine;N,N-diethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propan-1-amine;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 158386176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).