[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid

C28H37BClN4O+ — CID 59122634

IUPAC[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCC[n+]3c[nH]c(C)c3C)c3cccnc32)CC1
InChIInChI=1S/C28H36BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,27,35H,5-6,10-11,13-16H2,1-3H3/p+1
InChIKeyUKIPYAYZIFWEGG-UHFFFAOYSA-O
MW491.90 g/mol
LogP5.04
Rot. Bonds6

About [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid

[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 59122634) has the molecular formula C28H37BClN4O+ and a molecular weight of 491.90 g/mol. Its IUPAC name is [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid
PubChem CID59122634
Molecular FormulaC28H37BClN4O+
Molecular Weight491.90 g/mol
Exact Mass491.27
IUPAC Name[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCC[n+]3c[nH]c(C)c3C)c3cccnc32)CC1
InChIInChI=1S/C28H36BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,27,35H,5-6,10-11,13-16H2,1-3H3/p+1
InChIKeyUKIPYAYZIFWEGG-UHFFFAOYSA-O
XLogP5.04
TPSA56.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid with MolForge

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Related Compounds

Cyclohexyl-(4-(5-(3,4-Dichlorophenyl)-2-Piperidin-4-Yl-3-Propyl-3h-Imidazol-4-Yl)-Pyrimidin-2-Yl)Amine
CID 447873
BU-E 47
CID 14660352
Imidazole derivative 8
CID 54670731
4-[(2S)-13-chloro-10-(1H-imidazol-5-ylmethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-(4-cyanophenyl)piperazine-1-carboxamide
CID 46231897
3-(4-Chloro-phenyl)-N-[2-(1H-imidazol-4-yl)-ethyl]-3-pyridin-2-yl-propionamidine
CID 9924710
[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-[4-(1H-imidazol-4-yl)-butyl]-amine
CID 9947477
N1-[3-(3,4-Dichlorophenyl)-3-(pyridin-2-yl)-propyl]-N2-[3-(1H-imidazol-4-yl)propyl]-guanidine
CID 10094258
N-[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-4-(1H-imidazol-4-yl)-butyramidine
CID 10156707
[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-[3-(1H-imidazol-4-yl)-propyl]-methyl-amine
CID 10177103
[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-[4-(1H-imidazol-4-yl)-butyl]-methyl-amine
CID 10177985
1-[3-(4-Chloro-phenyl)-3-pyridin-2-yl-propyl]-3-[4-(1H-imidazol-4-yl)-butyl]-urea
CID 10201714
1-[3-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-2-[3-(1H-imidazol-5-yl)propyl]guanidine
CID 14660359

Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid (CID 59122634) is [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C2c3ccc(Cl)cc3CC(CCC[n+]3c[nH]c(C)c3C)c3cccnc32)CC1.
What is the InChIKey of [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid?
The InChIKey is UKIPYAYZIFWEGG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H36BClN4O/c1-19-20(2)33(18-32-19)13-5-6-22-16-23-17-24(30)8-9-25(23)27(28-26(22)7-4-12-31-28)21-10-14-34(15-11-21)29(3)35/h4,7-9,12,17-18,21-22,27,35H,5-6,10-11,13-16H2,1-3H3/p+1.
What are the key properties of [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid?
[4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 491.90 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-chloro-9-[3-(4,5-dimethyl-1H-imidazol-3-ium-3-yl)propyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 59122634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).