bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid

C136H170B5Cl5N18O8S — CID 161328596

About bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid

bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 161328596) has the molecular formula C136H170B5Cl5N18O8S and a molecular weight of 2448.37 g/mol. Its IUPAC name is bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
• PubChem CID: 161328596
• Molecular Formula: C136H170B5Cl5N18O8S
• Molecular Weight: 2448.37 g/mol
• Exact Mass: 2445.21
• IUPAC Name: bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1
• InChI: InChI=1S/2C28H36BClN4O.2C28H34BClN4O.C24H30BClN2O4S/c4*1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35;1-25(29)28-12-9-17(10-13-28)23-21-8-7-20(26)16-19(21)15-18(5-4-14-32-33(2,30)31)22-6-3-11-27-24(22)23/h2*4,7-9,12,17-18,21-22,27,35H,5-6,10-11,13-16H2,1-3H3;2*4,7-9,12,16-18,21,27,35H,5-6,10-11,13-15H2,1-3H3;3,6-8,11,15-17,23,29H,4-5,9-10,12-14H2,1-2H3
• InChIKey: VLCMPHBVKQWPIE-UHFFFAOYSA-N
• XLogP: 27.22
• TPSA: 296.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 31
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2448.37
LogP ≤ 5	27.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?

The IUPAC name of bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid (CID 161328596) is bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?

The canonical SMILES for bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCOS(C)(=O)=O)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3C=C(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1.CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCCn3cnc(C)c3C)c3cccnc32)CC1.

What is the InChIKey of bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?

The InChIKey is VLCMPHBVKQWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H36BClN4O.2C28H34BClN4O.C24H30BClN2O4S/c4*1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35;1-25(29)28-12-9-17(10-13-28)23-21-8-7-20(26)16-19(21)15-18(5-4-14-32-33(2,30)31)22-6-3-11-27-24(22)23/h2*4,7-9,12,17-18,21-22,27,35H,5-6,10-11,13-16H2,1-3H3;2*4,7-9,12,16-18,21,27,35H,5-6,10-11,13-15H2,1-3H3;3,6-8,11,15-17,23,29H,4-5,9-10,12-14H2,1-2H3.

What are the key properties of bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid?

bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 2448.37 g/mol, XLogP of 27.22, 31 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid);bis([4-[13-chloro-9-[3-(4,5-dimethylimidazol-1-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid);[4-[13-chloro-9-(3-methylsulfonyloxypropyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 161328596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).