[4-[13-chloro-10-[(4-methylpiperazin-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

C25H33BClN5O — CID 59677238

IUPAC[4-[13-chloro-10-[(4-methylpiperazin-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
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(CN3CCN(C)CC3)=Cc3cccnc32)CC1
InChIInChI=1S/C25H33BClN5O/c1-26(33)32-14-12-31(13-15-32)25-22-6-5-21(27)17-23(22)20(16-19-4-3-7-28-24(19)25)18-30-10-8-29(2)9-11-30/h3-7,16-17,25,33H,8-15,18H2,1-2H3
InChIKeyVWRDKEVAADUILU-UHFFFAOYSA-N
MW465.84 g/mol
LogP2.65
Rot. Bonds4

About [4-[13-chloro-10-[(4-methylpiperazin-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-[(4-methylpiperazin-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 59677238) has the molecular formula C25H33BClN5O and a molecular weight of 465.84 g/mol. Its IUPAC name is [4-[13-chloro-10-[(4-methylpiperazin-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-[(4-methylpiperazin-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 CID59677238
Molecular FormulaC25H33BClN5O
Molecular Weight465.84 g/mol
Exact Mass465.25
IUPAC Name[4-[13-chloro-10-[(4-methylpiperazin-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
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(CN3CCN(C)CC3)=Cc3cccnc32)CC1
InChIInChI=1S/C25H33BClN5O/c1-26(33)32-14-12-31(13-15-32)25-22-6-5-21(27)17-23(22)20(16-19-4-3-7-28-24(19)25)18-30-10-8-29(2)9-11-30/h3-7,16-17,25,33H,8-15,18H2,1-2H3
InChIKeyVWRDKEVAADUILU-UHFFFAOYSA-N
XLogP2.65
TPSA46.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.84
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[13-chloro-10-[(4-methylpiperazin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-10-[(4-methylpiperazin-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-[(4-methylpiperazin-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 59677238) is [4-[13-chloro-10-[(4-methylpiperazin-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-[(4-methylpiperazin-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-[(4-methylpiperazin-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 CB(O)N1CCN(C2c3ccc(Cl)cc3C(CN3CCN(C)CC3)=Cc3cccnc32)CC1.
What is the InChIKey of [4-[13-chloro-10-[(4-methylpiperazin-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 VWRDKEVAADUILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BClN5O/c1-26(33)32-14-12-31(13-15-32)25-22-6-5-21(27)17-23(22)20(16-19-4-3-7-28-24(19)25)18-30-10-8-29(2)9-11-30/h3-7,16-17,25,33H,8-15,18H2,1-2H3.
What are the key properties of [4-[13-chloro-10-[(4-methylpiperazin-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-[(4-methylpiperazin-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 465.84 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-chloro-10-[(4-methylpiperazin-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 59677238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).