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

C27H29BrN4O3 — CID 25191211

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C27H29BrN4O3/c1-35-22-10-11-24(28)23(18-22)27(34)32-16-14-31(15-17-32)25-12-9-21(19-30-25)26(33)29-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,29,33)
InChIKeyNSCOESWQZQHSDZ-UHFFFAOYSA-N
MW537.46 g/mol
LogP4.18
Rot. Bonds8

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

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (PubChem CID 25191211) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
PubChem CID25191211
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C27H29BrN4O3/c1-35-22-10-11-24(28)23(18-22)27(34)32-16-14-31(15-17-32)25-12-9-21(19-30-25)26(33)29-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,29,33)
InChIKeyNSCOESWQZQHSDZ-UHFFFAOYSA-N
XLogP4.18
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.18
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-(3-phenylpropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide (CID 25191211) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
The InChIKey is NSCOESWQZQHSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-35-22-10-11-24(28)23(18-22)27(34)32-16-14-31(15-17-32)25-12-9-21(19-30-25)26(33)29-13-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-12,18-19H,5,8,13-17H2,1H3,(H,29,33).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide has a molecular weight of 537.46 g/mol, XLogP of 4.18, 8 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-(3-phenylpropyl)pyridine-3-carboxamide is sourced from PubChem (CID 25191211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).