N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide

C25H25BrN6O4 — CID 24789183

IUPACN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide
SMILESNC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25BrN6O4/c26-19-5-3-4-18(14-19)25(34)29-20(16-23(27)33)17-7-8-21(22(15-17)32(35)36)30-10-12-31(13-11-30)24-6-1-2-9-28-24/h1-9,14-15,20H,10-13,16H2,(H2,27,33)(H,29,34)
InChIKeyCHBGQXFSNMMJGE-UHFFFAOYSA-N
MW553.42 g/mol
LogP3.43
Rot. Bonds8

About N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide

N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide (PubChem CID 24789183) has the molecular formula C25H25BrN6O4 and a molecular weight of 553.42 g/mol. Its IUPAC name is N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide
PubChem CID24789183
Molecular FormulaC25H25BrN6O4
Molecular Weight553.42 g/mol
Exact Mass552.11
IUPAC NameN-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide
SMILESNC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25BrN6O4/c26-19-5-3-4-18(14-19)25(34)29-20(16-23(27)33)17-7-8-21(22(15-17)32(35)36)30-10-12-31(13-11-30)24-6-1-2-9-28-24/h1-9,14-15,20H,10-13,16H2,(H2,27,33)(H,29,34)
InChIKeyCHBGQXFSNMMJGE-UHFFFAOYSA-N
XLogP3.43
TPSA134.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide?
The IUPAC name of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide (CID 24789183) is N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide.
What is the SMILES notation for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide?
The canonical SMILES for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide is NC(=O)CC(NC(=O)c1cccc(Br)c1)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide?
The InChIKey is CHBGQXFSNMMJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN6O4/c26-19-5-3-4-18(14-19)25(34)29-20(16-23(27)33)17-7-8-21(22(15-17)32(35)36)30-10-12-31(13-11-30)24-6-1-2-9-28-24/h1-9,14-15,20H,10-13,16H2,(H2,27,33)(H,29,34).
What are the key properties of N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide?
N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide has a molecular weight of 553.42 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-1-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-3-oxopropyl]-3-bromobenzamide is sourced from PubChem (CID 24789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).