[4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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

C42H51B2ClN6O3 — CID 91004818

About [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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 91004818) has the molecular formula C42H51B2ClN6O3 and a molecular weight of 744.99 g/mol. Its IUPAC name is [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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: 91004818
• Molecular Formula: C42H51B2ClN6O3
• Molecular Weight: 744.99 g/mol
• Exact Mass: 744.39
• IUPAC Name: [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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: CB(O)N1CCN(C2c3ccc(Cl)cc3C(CO)=Cc3cccnc32)CC1.CCC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(C)cc21
• InChI: InChI=1S/C22H28BN3O.C20H23BClN3O2/c1-4-17-15-18-6-5-9-24-21(18)22(19-8-7-16(2)14-20(17)19)25-10-12-26(13-11-25)23(3)27;1-21(27)25-9-7-24(8-10-25)20-17-5-4-16(22)12-18(17)15(13-26)11-14-3-2-6-23-19(14)20/h5-9,14-15,22,27H,4,10-13H2,1-3H3;2-6,11-12,20,26-27H,7-10,13H2,1H3
• InChIKey: FFCLUWRFMYKPJE-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 99.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.99
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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 91004818) is [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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 CB(O)N1CCN(C2c3ccc(Cl)cc3C(CO)=Cc3cccnc32)CC1.CCC1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(C)cc21.

What is the InChIKey of [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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 FFCLUWRFMYKPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O.C20H23BClN3O2/c1-4-17-15-18-6-5-9-24-21(18)22(19-8-7-16(2)14-20(17)19)25-10-12-26(13-11-25)23(3)27;1-21(27)25-9-7-24(8-10-25)20-17-5-4-16(22)12-18(17)15(13-26)11-14-3-2-6-23-19(14)20/h5-9,14-15,22,27H,4,10-13H2,1-3H3;2-6,11-12,20,26-27H,7-10,13H2,1H3.

What are the key properties of [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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-(hydroxymethyl)-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-(10-ethyl-13-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 744.99 g/mol, XLogP of 5.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[13-chloro-10-(hydroxymethyl)-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-(10-ethyl-13-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 91004818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).