[4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid

C45H52B2Cl2N8O5S — CID 158544743

About [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid

[4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid (PubChem CID 158544743) has the molecular formula C45H52B2Cl2N8O5S and a molecular weight of 909.56 g/mol. Its IUPAC name is [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
• PubChem CID: 158544743
• Molecular Formula: C45H52B2Cl2N8O5S
• Molecular Weight: 909.56 g/mol
• Exact Mass: 908.33
• IUPAC Name: [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(C2c3ccc(Cl)cc3C(COS(C)(=O)=O)=Cc3cccnc32)CC1.CB(O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1
• InChI: InChI=1S/C24H27BClN5O.C21H25BClN3O4S/c1-17-27-8-9-30(17)16-19-14-18-4-3-7-28-23(18)24(21-6-5-20(26)15-22(19)21)29-10-12-31(13-11-29)25(2)32;1-22(27)26-10-8-25(9-11-26)21-18-6-5-17(23)13-19(18)16(14-30-31(2,28)29)12-15-4-3-7-24-20(15)21/h3-9,14-15,24,32H,10-13,16H2,1-2H3;3-7,12-13,21,27H,8-11,14H2,1-2H3
• InChIKey: HOYYATIOJJSVLX-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 140.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.56
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?

The IUPAC name of [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid (CID 158544743) is [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3C(COS(C)(=O)=O)=Cc3cccnc32)CC1.CB(O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1.

What is the InChIKey of [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?

The InChIKey is HOYYATIOJJSVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BClN5O.C21H25BClN3O4S/c1-17-27-8-9-30(17)16-19-14-18-4-3-7-28-23(18)24(21-6-5-20(26)15-22(19)21)29-10-12-31(13-11-29)25(2)32;1-22(27)26-10-8-25(9-11-26)21-18-6-5-17(23)13-19(18)16(14-30-31(2,28)29)12-15-4-3-7-24-20(15)21/h3-9,14-15,24,32H,10-13,16H2,1-2H3;3-7,12-13,21,27H,8-11,14H2,1-2H3.

What are the key properties of [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid?

[4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid has a molecular weight of 909.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-chloro-10-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid;[4-[13-chloro-10-(methylsulfonyloxymethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 158544743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).