4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one

C26H23BrCl2N4O — CID 175508065

IUPAC4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one
SMILESCn1c(=O)cc(N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c2nc(Br)ccc21
InChIInChI=1S/C26H23BrCl2N4O/c1-31-21-10-11-23(27)30-25(21)22(16-24(31)34)32-12-14-33(15-13-32)26(17-2-6-19(28)7-3-17)18-4-8-20(29)9-5-18/h2-11,16,26H,12-15H2,1H3
InChIKeyRMYAYOSXGLBIBH-UHFFFAOYSA-N
MW558.31 g/mol
LogP5.91
Rot. Bonds4

About 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one

4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one (PubChem CID 175508065) has the molecular formula C26H23BrCl2N4O and a molecular weight of 558.31 g/mol. Its IUPAC name is 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one.

Molecular Properties

Compound Name4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one
PubChem CID175508065
Molecular FormulaC26H23BrCl2N4O
Molecular Weight558.31 g/mol
Exact Mass556.04
IUPAC Name4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one
SMILESCn1c(=O)cc(N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c2nc(Br)ccc21
InChIInChI=1S/C26H23BrCl2N4O/c1-31-21-10-11-23(27)30-25(21)22(16-24(31)34)32-12-14-33(15-13-32)26(17-2-6-19(28)7-3-17)18-4-8-20(29)9-5-18/h2-11,16,26H,12-15H2,1H3
InChIKeyRMYAYOSXGLBIBH-UHFFFAOYSA-N
XLogP5.91
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.31
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-1-methyl-1,5-naphthyridin-2-one
CID 175950949
8-[4-[bis(4-methylphenyl)methyl]-2-methylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 156529623
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylic acid
CID 147563431
4-[(2S,5R)-4-[bis(4-chlorophenyl)methyl]-2,5-diethylpiperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472646
4-[4-[bis(4-fluorophenyl)methyl]-2-(fluoromethyl)piperazin-1-yl]-6-isocyano-1-methyl-1,5-naphthyridin-2-one
CID 153472716
4-[bis(4-fluorophenyl)methyl]-1-(6-isocyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxamide
CID 153472472
8-[4-[bis(4-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 146466746
6-[(4-chlorophenyl)-hydroxymethyl]-4-(6-chloro-2-pyridinyl)-1-methyl-1,5-naphthyridin-2-one
CID 143997385
8-[(2S)-4-[(4-chlorophenyl)-(5-fluoro-2-pyridinyl)methyl]-2,5-dimethylpiperazin-1-yl]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
CID 169079798
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate
CID 146529400
methyl (2S)-1-[bis(4-fluorophenyl)methyl]-4-(6-cyano-1-methyl-2-oxo-1,5-naphthyridin-4-yl)piperazine-2-carboxylate;sulfane
CID 161163862

Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one?
The IUPAC name of 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one (CID 175508065) is 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one.
What is the SMILES notation for 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one?
The canonical SMILES for 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one is Cn1c(=O)cc(N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c2nc(Br)ccc21.
What is the InChIKey of 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one?
The InChIKey is RMYAYOSXGLBIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl2N4O/c1-31-21-10-11-23(27)30-25(21)22(16-24(31)34)32-12-14-33(15-13-32)26(17-2-6-19(28)7-3-17)18-4-8-20(29)9-5-18/h2-11,16,26H,12-15H2,1H3.
What are the key properties of 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one?
4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one has a molecular weight of 558.31 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-6-bromo-1-methyl-1,5-naphthyridin-2-one is sourced from PubChem (CID 175508065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).