[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;methyl-[4-[13-methyl-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]borinic acid

C46H55B2ClN8O2 — CID 91413675

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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic acid (PubChem CID 91413675) has the molecular formula C46H55B2ClN8O2 and a molecular weight of 809.08 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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic acid
• PubChem CID: 91413675
• Molecular Formula: C46H55B2ClN8O2
• Molecular Weight: 809.08 g/mol
• Exact Mass: 808.43
• 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;methyl-[4-[13-methyl-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]borinic acid
• SMILES: CB(O)N1CCN(C2c3ccc(C)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1.CCC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C25H30BN5O.C21H25BClN3O/c1-18-6-7-22-23(15-18)21(17-30-10-9-27-19(30)2)16-20-5-4-8-28-24(20)25(22)29-11-13-31(14-12-29)26(3)32;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/h4-10,15-16,25,32H,11-14,17H2,1-3H3;4-8,13-14,21,27H,3,9-12H2,1-2H3
• InChIKey: LXFKAUHDYCMRFF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.08
LogP ≤ 5	7.08
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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic acid (CID 91413675) 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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic acid is CB(O)N1CCN(C2c3ccc(C)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1.CCC1=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;methyl-[4-[13-methyl-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]borinic acid?

The InChIKey is LXFKAUHDYCMRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BN5O.C21H25BClN3O/c1-18-6-7-22-23(15-18)21(17-30-10-9-27-19(30)2)16-20-5-4-8-28-24(20)25(22)29-11-13-31(14-12-29)26(3)32;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/h4-10,15-16,25,32H,11-14,17H2,1-3H3;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;methyl-[4-[13-methyl-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]borinic 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;methyl-[4-[13-methyl-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]borinic acid has a molecular weight of 809.08 g/mol, XLogP of 7.08, 7 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;methyl-[4-[13-methyl-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]borinic acid is sourced from PubChem (CID 91413675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).