[4-[13-chloro-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]-methylborinic acid

C24H27BClN5O — CID 20633168

IUPAC[4-[13-chloro-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]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1
InChIInChI=1S/C24H27BClN5O/c1-17-27-8-9-30(17)16-19-14-18-4-3-7-28-23(18)24(21-6-5-20(26)15-22(19)21)29-10-12-31(13-11-29)25(2)32/h3-9,14-15,24,32H,10-13,16H2,1-2H3
InChIKeyWOTZDQHYBLIAIF-UHFFFAOYSA-N
MW447.78 g/mol
LogP3.61
Rot. Bonds4

About [4-[13-chloro-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]-methylborinic acid

[4-[13-chloro-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]-methylborinic acid (PubChem CID 20633168) has the molecular formula C24H27BClN5O and a molecular weight of 447.78 g/mol. Its IUPAC name is [4-[13-chloro-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]-methylborinic acid.

Molecular Properties

Compound Name[4-[13-chloro-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]-methylborinic acid
PubChem CID20633168
Molecular FormulaC24H27BClN5O
Molecular Weight447.78 g/mol
Exact Mass447.20
IUPAC Name[4-[13-chloro-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]-methylborinic acid
SMILESCB(O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1
InChIInChI=1S/C24H27BClN5O/c1-17-27-8-9-30(17)16-19-14-18-4-3-7-28-23(18)24(21-6-5-20(26)15-22(19)21)29-10-12-31(13-11-29)25(2)32/h3-9,14-15,24,32H,10-13,16H2,1-2H3
InChIKeyWOTZDQHYBLIAIF-UHFFFAOYSA-N
XLogP3.61
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.78
LogP ≤ 53.61
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-[(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]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[13-chloro-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]-methylborinic acid?
The IUPAC name of [4-[13-chloro-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]-methylborinic acid (CID 20633168) is [4-[13-chloro-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]-methylborinic acid.
What is the SMILES notation for [4-[13-chloro-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]-methylborinic acid?
The canonical SMILES for [4-[13-chloro-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]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3C(Cn3ccnc3C)=Cc3cccnc32)CC1.
What is the InChIKey of [4-[13-chloro-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]-methylborinic acid?
The InChIKey is WOTZDQHYBLIAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BClN5O/c1-17-27-8-9-30(17)16-19-14-18-4-3-7-28-23(18)24(21-6-5-20(26)15-22(19)21)29-10-12-31(13-11-29)25(2)32/h3-9,14-15,24,32H,10-13,16H2,1-2H3.
What are the key properties of [4-[13-chloro-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]-methylborinic acid?
[4-[13-chloro-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]-methylborinic acid has a molecular weight of 447.78 g/mol, XLogP of 3.61, 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-[(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]-methylborinic acid is sourced from PubChem (CID 20633168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).