[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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C50H57BCl2N10O — CID 90866417

About [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

[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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 90866417) has the molecular formula C50H57BCl2N10O and a molecular weight of 895.79 g/mol. Its IUPAC name is [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

• Compound Name: [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• PubChem CID: 90866417
• Molecular Formula: C50H57BCl2N10O
• Molecular Weight: 895.79 g/mol
• Exact Mass: 894.42
• IUPAC Name: [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• SMILES: CCc1nccn1CC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.CCc1nccn1CC1=Cc2cccnc2C(N2CCN(C)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C25H29BClN5O.C25H28ClN5/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;1-3-23-27-9-10-31(23)17-19-15-18-5-4-8-28-24(18)25(30-13-11-29(2)12-14-30)21-7-6-20(26)16-22(19)21/h4-10,15-16,25,33H,3,11-14,17H2,1-2H3;4-10,15-16,25H,3,11-14,17H2,1-2H3
• InChIKey: AGLMHAWMJAARCH-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 94.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	895.79
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The IUPAC name of [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 90866417) is [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

What is the SMILES notation for [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The canonical SMILES for [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CCc1nccn1CC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.CCc1nccn1CC1=Cc2cccnc2C(N2CCN(C)CC2)c2ccc(Cl)cc21.

What is the InChIKey of [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

The InChIKey is AGLMHAWMJAARCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BClN5O.C25H28ClN5/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;1-3-23-27-9-10-31(23)17-19-15-18-5-4-8-28-24(18)25(30-13-11-29(2)12-14-30)21-7-6-20(26)16-22(19)21/h4-10,15-16,25,33H,3,11-14,17H2,1-2H3;4-10,15-16,25H,3,11-14,17H2,1-2H3.

What are the key properties of [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?

[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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 895.79 g/mol, XLogP of 8.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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;13-chloro-10-[(2-ethylimidazol-1-yl)methyl]-2-(4-methylpiperazin-1-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 90866417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).