6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide

C29H33BrN4O3 — CID 68741127

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C29H33BrN4O3/c1-37-24-12-13-26(30)25(20-24)29(36)34-18-16-33(17-19-34)27-14-11-23(21-32-27)28(35)31-15-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,11-14,20-21H,3,6-7,10,15-19H2,1H3,(H,31,35)
InChIKeyNHFNCUDATHIOPH-UHFFFAOYSA-N
MW565.51 g/mol
LogP4.96
Rot. Bonds10

About 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide (PubChem CID 68741127) has the molecular formula C29H33BrN4O3 and a molecular weight of 565.51 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide
PubChem CID68741127
Molecular FormulaC29H33BrN4O3
Molecular Weight565.51 g/mol
Exact Mass564.17
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C29H33BrN4O3/c1-37-24-12-13-26(30)25(20-24)29(36)34-18-16-33(17-19-34)27-14-11-23(21-32-27)28(35)31-15-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,11-14,20-21H,3,6-7,10,15-19H2,1H3,(H,31,35)
InChIKeyNHFNCUDATHIOPH-UHFFFAOYSA-N
XLogP4.96
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.51
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide (CID 68741127) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCCCc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide?
The InChIKey is NHFNCUDATHIOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN4O3/c1-37-24-12-13-26(30)25(20-24)29(36)34-18-16-33(17-19-34)27-14-11-23(21-32-27)28(35)31-15-7-3-6-10-22-8-4-2-5-9-22/h2,4-5,8-9,11-14,20-21H,3,6-7,10,15-19H2,1H3,(H,31,35).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide has a molecular weight of 565.51 g/mol, XLogP of 4.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(5-phenylpentyl)pyridine-3-carboxamide is sourced from PubChem (CID 68741127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).