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

C48H62BF3N14O9S — CID 162155355

About N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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 162155355) has the molecular formula C48H62BF3N14O9S and a molecular weight of 1078.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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: 162155355
• Molecular Formula: C48H62BF3N14O9S
• Molecular Weight: 1078.99 g/mol
• Exact Mass: 1078.46
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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.CN(C)CCNC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(-c4cnn(CC(=O)NCCN(C)C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
• InChI: InChI=1S/C20H23N7O2.C15H27BN4O3.C12H8F3N3O4S.CH4/c1-26(2)5-4-21-19(28)12-27-11-13(8-24-27)17-7-15-16-6-14(29-3)9-23-20(16)25-18(15)10-22-17;1-14(2)15(3,4)23-16(22-14)12-9-18-20(10-12)11-13(21)17-7-8-19(5)6;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;/h6-11H,4-5,12H2,1-3H3,(H,21,28)(H,23,25);9-10H,7-8,11H2,1-6H3,(H,17,21);2-5H,1H3,(H,17,18);1H4
• InChIKey: ZLTGRLMMKSTOGR-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 263.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.99
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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 162155355) is N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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.CN(C)CCNC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(-c4cnn(CC(=O)NCCN(C)C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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 ZLTGRLMMKSTOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2.C15H27BN4O3.C12H8F3N3O4S.CH4/c1-26(2)5-4-21-19(28)12-27-11-13(8-24-27)17-7-15-16-6-14(29-3)9-23-20(16)25-18(15)10-22-17;1-14(2)15(3,4)23-16(22-14)12-9-18-20(10-12)11-13(21)17-7-8-19(5)6;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;/h6-11H,4-5,12H2,1-3H3,(H,21,28)(H,23,25);9-10H,7-8,11H2,1-6H3,(H,17,21);2-5H,1H3,(H,17,18);1H4.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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 1078.99 g/mol, XLogP of 4.51, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-[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]acetamide;N-[2-(dimethylamino)ethyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetamide;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 162155355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).