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

C24H31BrN4O4 — CID 68739892

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCOC(C)C)cn3)CC2)c1
InChIInChI=1S/C24H31BrN4O4/c1-17(2)33-14-4-9-26-23(30)18-5-8-22(27-16-18)28-10-12-29(13-11-28)24(31)20-15-19(32-3)6-7-21(20)25/h5-8,15-17H,4,9-14H2,1-3H3,(H,26,30)
InChIKeyAUXICPNNCGFPSC-UHFFFAOYSA-N
MW519.44 g/mol
LogP3.36
Rot. Bonds9

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

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide (PubChem CID 68739892) has the molecular formula C24H31BrN4O4 and a molecular weight of 519.44 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
PubChem CID68739892
Molecular FormulaC24H31BrN4O4
Molecular Weight519.44 g/mol
Exact Mass518.15
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCOC(C)C)cn3)CC2)c1
InChIInChI=1S/C24H31BrN4O4/c1-17(2)33-14-4-9-26-23(30)18-5-8-22(27-16-18)28-10-12-29(13-11-28)24(31)20-15-19(32-3)6-7-21(20)25/h5-8,15-17H,4,9-14H2,1-3H3,(H,26,30)
InChIKeyAUXICPNNCGFPSC-UHFFFAOYSA-N
XLogP3.36
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.44
LogP ≤ 53.36
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-methoxypropyl)pyridine-3-carboxamide
CID 68741601
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
6-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide
CID 68737118
(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
6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 24989747
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
tert-butyl N-[2-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 59559647
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide (CID 68739892) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCOC(C)C)cn3)CC2)c1.
What is the InChIKey of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide?
The InChIKey is AUXICPNNCGFPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN4O4/c1-17(2)33-14-4-9-26-23(30)18-5-8-22(27-16-18)28-10-12-29(13-11-28)24(31)20-15-19(32-3)6-7-21(20)25/h5-8,15-17H,4,9-14H2,1-3H3,(H,26,30).
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-propan-2-yloxypropyl)pyridine-3-carboxamide has a molecular weight of 519.44 g/mol, XLogP of 3.36, 9 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-propan-2-yloxypropyl)pyridine-3-carboxamide is sourced from PubChem (CID 68739892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).