2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C24H28N4O2 — CID 42193362

IUPAC2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC[C@@H](N(C)Cc3ccccc3)C2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O2/c1-18-21-12-6-7-13-22(21)24(30)28(25-18)17-23(29)27-14-8-11-20(16-27)26(2)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17H2,1-2H3/t20-/m1/s1
InChIKeyHDJJXFOUSBBPPG-HXUWFJFHSA-N
MW404.51 g/mol
LogP2.83
Rot. Bonds5

About 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 42193362) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID42193362
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2CCC[C@@H](N(C)Cc3ccccc3)C2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N4O2/c1-18-21-12-6-7-13-22(21)24(30)28(25-18)17-23(29)27-14-8-11-20(16-27)26(2)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17H2,1-2H3/t20-/m1/s1
InChIKeyHDJJXFOUSBBPPG-HXUWFJFHSA-N
XLogP2.83
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one with MolForge

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Related Compounds

2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
CID 95716799
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 45206682
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
2-[2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 70737171
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 75421935
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 42193362) is 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2CCC[C@@H](N(C)Cc3ccccc3)C2)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is HDJJXFOUSBBPPG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-18-21-12-6-7-13-22(21)24(30)28(25-18)17-23(29)27-14-8-11-20(16-27)26(2)15-19-9-4-3-5-10-19/h3-7,9-10,12-13,20H,8,11,14-17H2,1-2H3/t20-/m1/s1.
What are the key properties of 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 404.51 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 42193362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).