[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C57H64BBrN12O9S — CID 161213320

About [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 161213320) has the molecular formula C57H64BBrN12O9S and a molecular weight of 1184.00 g/mol. Its IUPAC name is [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 161213320
• Molecular Formula: C57H64BBrN12O9S
• Molecular Weight: 1184.00 g/mol
• Exact Mass: 1182.39
• IUPAC Name: [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CNc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1.CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C23H22BrN5O5S.C21H22N6O2.C13H20BNO2/c1-13-4-6-17(7-5-13)35(32,33)28-9-8-18-22(28)25-11-20-21(24)26-23(29(18)20)19-10-16(34-15(3)31)12-27(19)14(2)30;1-12(28)26-11-15(29)9-17(26)21-25-19(13-3-5-14(22-2)6-4-13)18-10-24-20-16(27(18)21)7-8-23-20;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h4-9,11,16,19H,10,12H2,1-3H3;3-8,10,15,17,22-23,29H,9,11H2,1-2H3;6-9,15H,1-5H3/t16-,19-;15-,17-;/m11./s1
• InChIKey: UWNJNESQVQXJEJ-MXLHOFEDSA-N
• XLogP: 7.82
• TPSA: 244.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.00
LogP ≤ 5	7.82
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 [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 161213320) is [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(=O)O[C@@H]1C[C@H](c2nc(Br)c3cnc4c(ccn4S(=O)(=O)c4ccc(C)cc4)n23)N(C(C)=O)C1.CNc1ccc(-c2nc([C@H]3C[C@@H](O)CN3C(C)=O)n3c2cnc2[nH]ccc23)cc1.CNc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is UWNJNESQVQXJEJ-MXLHOFEDSA-N. The full InChI is InChI=1S/C23H22BrN5O5S.C21H22N6O2.C13H20BNO2/c1-13-4-6-17(7-5-13)35(32,33)28-9-8-18-22(28)25-11-20-21(24)26-23(29(18)20)19-10-16(34-15(3)31)12-27(19)14(2)30;1-12(28)26-11-15(29)9-17(26)21-25-19(13-3-5-14(22-2)6-4-13)18-10-24-20-16(27(18)21)7-8-23-20;1-12(2)13(3,4)17-14(16-12)10-6-8-11(15-5)9-7-10/h4-9,11,16,19H,10,12H2,1-3H3;3-8,10,15,17,22-23,29H,9,11H2,1-2H3;6-9,15H,1-5H3/t16-,19-;15-,17-;/m11./s1.

What are the key properties of [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

[(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1184.00 g/mol, XLogP of 7.82, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5R)-1-acetyl-5-[10-bromo-5-(4-methylphenyl)sulfonyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidin-3-yl] acetate;1-[(2R,4R)-4-hydroxy-2-[10-[4-(methylamino)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;N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 161213320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).