[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

C32H44BClN4O2 — CID 23577600

IUPAC[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cccnc54)CC3)CC2)CC1
InChIInChI=1S/C32H44BClN4O2/c1-33(40)38-19-8-23(9-20-38)21-30(39)36-15-10-24(11-16-36)25-12-17-37(18-13-25)32-29-7-6-28(34)22-27(29)5-4-26-3-2-14-35-31(26)32/h2-3,6-7,14,22-25,32,40H,4-5,8-13,15-21H2,1H3
InChIKeyDCZSRVUKTSAIEE-UHFFFAOYSA-N
MW563.00 g/mol
LogP5.09
Rot. Bonds5

About [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (PubChem CID 23577600) has the molecular formula C32H44BClN4O2 and a molecular weight of 563.00 g/mol. Its IUPAC name is [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
PubChem CID23577600
Molecular FormulaC32H44BClN4O2
Molecular Weight563.00 g/mol
Exact Mass562.32
IUPAC Name[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cccnc54)CC3)CC2)CC1
InChIInChI=1S/C32H44BClN4O2/c1-33(40)38-19-8-23(9-20-38)21-30(39)36-15-10-24(11-16-36)25-12-17-37(18-13-25)32-29-7-6-28(34)22-27(29)5-4-26-3-2-14-35-31(26)32/h2-3,6-7,14,22-25,32,40H,4-5,8-13,15-21H2,1H3
InChIKeyDCZSRVUKTSAIEE-UHFFFAOYSA-N
XLogP5.09
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.00
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (CID 23577600) is [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5ccc(Cl)cc5CCc5cccnc54)CC3)CC2)CC1.
What is the InChIKey of [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is DCZSRVUKTSAIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BClN4O2/c1-33(40)38-19-8-23(9-20-38)21-30(39)36-15-10-24(11-16-36)25-12-17-37(18-13-25)32-29-7-6-28(34)22-27(29)5-4-26-3-2-14-35-31(26)32/h2-3,6-7,14,22-25,32,40H,4-5,8-13,15-21H2,1H3.
What are the key properties of [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
[4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 563.00 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[1-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 23577600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).