1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole

C52H56BBrN16O6 — CID 162212191

About 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole

1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole (PubChem CID 162212191) has the molecular formula C52H56BBrN16O6 and a molecular weight of 1091.84 g/mol. Its IUPAC name is 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole.

Molecular Properties

• Compound Name: 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
• PubChem CID: 162212191
• Molecular Formula: C52H56BBrN16O6
• Molecular Weight: 1091.84 g/mol
• Exact Mass: 1090.38
• IUPAC Name: 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole
• SMILES: CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12.CC(=O)N1C[C@H](O)C[C@@H]1c1nc(Br)c2cnc3[nH]ccc3n12.CC1(C)OB(c2ccc(Cn3nccn3)cc2)OC1(C)C
• InChI: InChI=1S/C23H22N8O2.C15H20BN3O2.C14H14BrN5O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30;1-14(2)15(3,4)21-16(20-14)13-7-5-12(6-8-13)11-19-17-9-10-18-19;1-7(21)19-6-8(22)4-10(19)14-18-12(15)11-5-17-13-9(20(11)14)2-3-16-13/h2-9,11,17,19,24,33H,10,12-13H2,1H3;5-10H,11H2,1-4H3;2-3,5,8,10,16,22H,4,6H2,1H3/t17-,19-;;8-,10-/m1.1/s1
• InChIKey: ZSZOPUUOWAZRSU-RJCIANQESA-N
• XLogP: 5.42
• TPSA: 252.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.84
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?

The IUPAC name of 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole (CID 162212191) is 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole.

What is the SMILES notation for 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?

The canonical SMILES for 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole is CC(=O)N1C[C@H](O)C[C@@H]1c1nc(-c2ccc(Cn3nccn3)cc2)c2cnc3[nH]ccc3n12.CC(=O)N1C[C@H](O)C[C@@H]1c1nc(Br)c2cnc3[nH]ccc3n12.CC1(C)OB(c2ccc(Cn3nccn3)cc2)OC1(C)C.

What is the InChIKey of 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?

The InChIKey is ZSZOPUUOWAZRSU-RJCIANQESA-N. The full InChI is InChI=1S/C23H22N8O2.C15H20BN3O2.C14H14BrN5O2/c1-14(32)29-13-17(33)10-19(29)23-28-21(20-11-25-22-18(31(20)23)6-7-24-22)16-4-2-15(3-5-16)12-30-26-8-9-27-30;1-14(2)15(3,4)21-16(20-14)13-7-5-12(6-8-13)11-19-17-9-10-18-19;1-7(21)19-6-8(22)4-10(19)14-18-12(15)11-5-17-13-9(20(11)14)2-3-16-13/h2-9,11,17,19,24,33H,10,12-13H2,1H3;5-10H,11H2,1-4H3;2-3,5,8,10,16,22H,4,6H2,1H3/t17-,19-;;8-,10-/m1.1/s1.

What are the key properties of 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole?

1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole has a molecular weight of 1091.84 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R)-2-(10-bromo-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-hydroxypyrrolidin-1-yl]ethanone;1-[(2R,4R)-4-hydroxy-2-[10-[4-(triazol-2-ylmethyl)phenyl]-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-1-yl]ethanone;2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]triazole is sourced from PubChem (CID 162212191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).