2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C20H20BrN5O2 — CID 35375171

IUPAC2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C20H20BrN5O2/c1-14-16-4-2-3-5-17(16)20(28)26(23-14)13-19(27)25-10-8-24(9-11-25)18-7-6-15(21)12-22-18/h2-7,12H,8-11,13H2,1H3
InChIKeyKFAHOFDJGOMGEV-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.21
Rot. Bonds3

About 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 35375171) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID35375171
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C20H20BrN5O2/c1-14-16-4-2-3-5-17(16)20(28)26(23-14)13-19(27)25-10-8-24(9-11-25)18-7-6-15(21)12-22-18/h2-7,12H,8-11,13H2,1H3
InChIKeyKFAHOFDJGOMGEV-UHFFFAOYSA-N
XLogP2.21
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one with MolForge

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Related Compounds

3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 35374273
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55749931
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 35376587
1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 54871341
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070
2-[2-[4-(2,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 55903564
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 55973852
4-methyl-2-[2-oxo-2-(4-pyridin-4-yloxypiperidin-1-yl)ethyl]phthalazin-1-one
CID 70743963

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 35375171) is 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2CCN(c3ccc(Br)cn3)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is KFAHOFDJGOMGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c1-14-16-4-2-3-5-17(16)20(28)26(23-14)13-19(27)25-10-8-24(9-11-25)18-7-6-15(21)12-22-18/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 442.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 35375171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).