[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

C32H42BBr2ClN4O2 — CID 23577591

IUPAC[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1
InChIInChI=1S/C32H42BBr2ClN4O2/c1-33(42)40-14-4-21(5-15-40)16-30(41)38-10-6-22(7-11-38)23-8-12-39(13-9-23)32-27-19-28(35)29(36)18-24(27)2-3-25-17-26(34)20-37-31(25)32/h17-23,32,42H,2-16H2,1H3
InChIKeyOBJKREVCHFCEPC-UHFFFAOYSA-N
MW720.79 g/mol
LogP6.61
Rot. Bonds5

About [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (PubChem CID 23577591) has the molecular formula C32H42BBr2ClN4O2 and a molecular weight of 720.79 g/mol. Its IUPAC name is [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
PubChem CID23577591
Molecular FormulaC32H42BBr2ClN4O2
Molecular Weight720.79 g/mol
Exact Mass718.15
IUPAC Name[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1
InChIInChI=1S/C32H42BBr2ClN4O2/c1-33(42)40-14-4-21(5-15-40)16-30(41)38-10-6-22(7-11-38)23-8-12-39(13-9-23)32-27-19-28(35)29(36)18-24(27)2-3-25-17-26(34)20-37-31(25)32/h17-23,32,42H,2-16H2,1H3
InChIKeyOBJKREVCHFCEPC-UHFFFAOYSA-N
XLogP6.61
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.79
LogP ≤ 56.61
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-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-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-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (CID 23577591) is [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-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-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CC(=O)N2CCC(C3CCN(C4c5cc(Br)c(Cl)cc5CCc5cc(Br)cnc54)CC3)CC2)CC1.
What is the InChIKey of [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is OBJKREVCHFCEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BBr2ClN4O2/c1-33(42)40-14-4-21(5-15-40)16-30(41)38-10-6-22(7-11-38)23-8-12-39(13-9-23)32-27-19-28(35)29(36)18-24(27)2-3-25-17-26(34)20-37-31(25)32/h17-23,32,42H,2-16H2,1H3.
What are the key properties of [4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
[4-[2-[4-[1-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 720.79 g/mol, XLogP of 6.61, 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-(6,14-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperidin-4-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 23577591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).