[4-(13-chloro-10-ethyl-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-ethylimidazol-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

C46H54B2Cl2N8O2 — CID 90955005

About [4-(13-chloro-10-ethyl-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-ethylimidazol-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-ethyl-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-ethylimidazol-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 (PubChem CID 90955005) has the molecular formula C46H54B2Cl2N8O2 and a molecular weight of 843.52 g/mol. Its IUPAC name is [4-(13-chloro-10-ethyl-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-ethylimidazol-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.

Molecular Properties

• Compound Name: [4-(13-chloro-10-ethyl-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-ethylimidazol-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
• PubChem CID: 90955005
• Molecular Formula: C46H54B2Cl2N8O2
• Molecular Weight: 843.52 g/mol
• Exact Mass: 842.39
• IUPAC Name: [4-(13-chloro-10-ethyl-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-ethylimidazol-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
• SMILES: CCC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.CCc1nccn1CC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C25H29BClN5O.C21H25BClN3O/c1-3-23-28-9-10-31(23)17-19-15-18-5-4-8-29-24(18)25(21-7-6-20(27)16-22(19)21)30-11-13-32(14-12-30)26(2)33;1-3-15-13-16-5-4-8-24-20(16)21(18-7-6-17(23)14-19(15)18)25-9-11-26(12-10-25)22(2)27/h4-10,15-16,25,33H,3,11-14,17H2,1-2H3;4-8,13-14,21,27H,3,9-12H2,1-2H3
• InChIKey: ZRHALWFDFCQZIQ-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.52
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(13-chloro-10-ethyl-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-ethylimidazol-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?

The IUPAC name of [4-(13-chloro-10-ethyl-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-ethylimidazol-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 (CID 90955005) is [4-(13-chloro-10-ethyl-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-ethylimidazol-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.

What is the SMILES notation for [4-(13-chloro-10-ethyl-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-ethylimidazol-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?

The canonical SMILES for [4-(13-chloro-10-ethyl-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-ethylimidazol-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 is CCC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.CCc1nccn1CC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.

What is the InChIKey of [4-(13-chloro-10-ethyl-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-ethylimidazol-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?

The InChIKey is ZRHALWFDFCQZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BClN5O.C21H25BClN3O/c1-3-23-28-9-10-31(23)17-19-15-18-5-4-8-29-24(18)25(21-7-6-20(27)16-22(19)21)30-11-13-32(14-12-30)26(2)33;1-3-15-13-16-5-4-8-24-20(16)21(18-7-6-17(23)14-19(15)18)25-9-11-26(12-10-25)22(2)27/h4-10,15-16,25,33H,3,11-14,17H2,1-2H3;4-8,13-14,21,27H,3,9-12H2,1-2H3.

What are the key properties of [4-(13-chloro-10-ethyl-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-ethylimidazol-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-ethyl-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-ethylimidazol-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 has a molecular weight of 843.52 g/mol, XLogP of 7.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(13-chloro-10-ethyl-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-ethylimidazol-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 is sourced from PubChem (CID 90955005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).