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

C56H76BF3N12O11S — CID 161124253

About tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;methane;(12-methoxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl) trifluoromethanesulfonate

tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 161124253) has the molecular formula C56H76BF3N12O11S and a molecular weight of 1193.17 g/mol. Its IUPAC name is tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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: tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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: 161124253
• Molecular Formula: C56H76BF3N12O11S
• Molecular Weight: 1193.17 g/mol
• Exact Mass: 1192.55
• IUPAC Name: tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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.CC(C)(C)OC(=O)NCCCCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(-c4cnn(CCCCCNC(=O)OC(C)(C)C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1
• InChI: InChI=1S/C24H30N6O3.C19H34BN3O4.C12H8F3N3O4S.CH4/c1-24(2,3)33-23(31)25-8-6-5-7-9-30-15-16(12-28-30)20-11-18-19-10-17(32-4)13-27-22(19)29-21(18)14-26-20;1-17(2,3)25-16(24)21-11-9-8-10-12-23-14-15(13-22-23)20-26-18(4,5)19(6,7)27-20;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;/h10-15H,5-9H2,1-4H3,(H,25,31)(H,27,29);13-14H,8-12H2,1-7H3,(H,21,24);2-5H,1H3,(H,17,18);1H4
• InChIKey: ULIRJHCTKNGSRD-UHFFFAOYSA-N
• XLogP: 10.54
• TPSA: 275.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.17
LogP ≤ 5	10.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 161124253) is tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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.CC(C)(C)OC(=O)NCCCCCn1cc(B2OC(C)(C)C(C)(C)O2)cn1.COc1cnc2[nH]c3cnc(-c4cnn(CCCCCNC(=O)OC(C)(C)C)c4)cc3c2c1.COc1cnc2[nH]c3cnc(OS(=O)(=O)C(F)(F)F)cc3c2c1.

What is the InChIKey of tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 ULIRJHCTKNGSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3.C19H34BN3O4.C12H8F3N3O4S.CH4/c1-24(2,3)33-23(31)25-8-6-5-7-9-30-15-16(12-28-30)20-11-18-19-10-17(32-4)13-27-22(19)29-21(18)14-26-20;1-17(2,3)25-16(24)21-11-9-8-10-12-23-14-15(13-22-23)20-26-18(4,5)19(6,7)27-20;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;/h10-15H,5-9H2,1-4H3,(H,25,31)(H,27,29);13-14H,8-12H2,1-7H3,(H,21,24);2-5H,1H3,(H,17,18);1H4.

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

tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 1193.17 g/mol, XLogP of 10.54, 18 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[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]pentyl]carbamate;tert-butyl N-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pentyl]carbamate;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 161124253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).