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

C28H33BrN4O3 — CID 157450815

IUPAC6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane
SMILESC.COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C27H29BrN4O3.CH4/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);1H4
InChIKeyBSTXHNCNTIUGOG-UHFFFAOYSA-N
MW553.50 g/mol
LogP4.81
Rot. Bonds8

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

6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane (PubChem CID 157450815) has the molecular formula C28H33BrN4O3 and a molecular weight of 553.50 g/mol. Its IUPAC name is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane.

Molecular Properties

Compound Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane
PubChem CID157450815
Molecular FormulaC28H33BrN4O3
Molecular Weight553.50 g/mol
Exact Mass552.17
IUPAC Name6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane
SMILESC.COc1ccc(Br)c(C(=O)N2CCN(c3ccc(C(=O)NCCCc4ccccc4)cn3)CC2)c1
InChIInChI=1S/C27H29BrN4O3.CH4/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);1H4
InChIKeyBSTXHNCNTIUGOG-UHFFFAOYSA-N
XLogP4.81
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 54.81
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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Related Compounds

PETT deriv. 16
CID 3003672
3-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 10783358
2-[3-[4-(2-methoxy-4-methylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
CID 11795906
(3-Methoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 790124
N-Benzyl-6-[(3-Endo)-3-{[(3-Methoxy-2-Methylphenyl)carbonyl]amino}-8-Azabicyclo[3.2.1]oct-8-Yl]pyridine-3-Carboxamide
CID 60147025
4-bromo-1-methoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide
CID 15232471
4-bromo-1-ethoxy-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]naphthalene-2-carboxamide
CID 15232481
(S)-4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-N-(4-methoxybenzyl)-2-methylpiperazine-1-carboxamide
CID 16662875
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 25191211
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[(1S)-1-[4-(4-methylpiperazin-1-yl)phenyl]ethyl]pyridine-3-carboxamide
CID 57748193
6-[3-[(3-Methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 57748464
6-[3-[(3-methoxy-2-methylbenzoyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyridine-3-carboxamide
CID 57748533

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane?
The IUPAC name of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane (CID 157450815) is 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane.
What is the SMILES notation for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane?
The canonical SMILES for 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane is C.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;methane?
The InChIKey is BSTXHNCNTIUGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN4O3.CH4/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);1H4.
What are the key properties of 6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane?
6-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-N-(3-phenylpropyl)pyridine-3-carboxamide;methane has a molecular weight of 553.50 g/mol, XLogP of 4.81, 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;methane is sourced from PubChem (CID 157450815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).