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

C22H27BrN4O4 — CID 68741601

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1
InChIInChI=1S/C22H27BrN4O4/c1-30-13-3-8-24-21(28)16-4-7-20(25-15-16)26-9-11-27(12-10-26)22(29)18-14-17(31-2)5-6-19(18)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28)
InChIKeyVZXKOOUNGMOOLM-UHFFFAOYSA-N
MW491.39 g/mol
LogP2.58
Rot. Bonds8

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

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide (PubChem CID 68741601) has the molecular formula C22H27BrN4O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
PubChem CID68741601
Molecular FormulaC22H27BrN4O4
Molecular Weight491.39 g/mol
Exact Mass490.12
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1
InChIInChI=1S/C22H27BrN4O4/c1-30-13-3-8-24-21(28)16-4-7-20(25-15-16)26-9-11-27(12-10-26)22(29)18-14-17(31-2)5-6-19(18)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28)
InChIKeyVZXKOOUNGMOOLM-UHFFFAOYSA-N
XLogP2.58
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 68739892
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide;N-(3-butoxypropyl)-6-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 158351490
6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 68740139
(2-bromo-5-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343540
N-(3-butoxypropyl)-6-(4-pentanoylpiperazin-1-yl)pyridine-3-carboxamide
CID 11304265
N-hexyl-6-[4-(naphthalene-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 68737746
N-[3-(4-methoxyphenyl)propyl]-6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 29255180
(2-bromo-5-methoxyphenyl)-[4-[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122346940
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
6-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(4-methoxyphenyl)propyl]pyridine-3-carboxamide
CID 56742685
6-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971609
N-pentyl-6-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]pyridine-3-carboxamide
CID 68737275

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide (CID 68741601) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide is COCCCNC(=O)c1ccc(N2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?
The InChIKey is VZXKOOUNGMOOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O4/c1-30-13-3-8-24-21(28)16-4-7-20(25-15-16)26-9-11-27(12-10-26)22(29)18-14-17(31-2)5-6-19(18)23/h4-7,14-15H,3,8-13H2,1-2H3,(H,24,28).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide has a molecular weight of 491.39 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 68741601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).