2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

C18H24N4O3 — CID 50977415

IUPAC2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c(=O)c2ccccc12
InChIInChI=1S/C18H24N4O3/c1-12-15-6-4-5-7-16(15)18(25)22(19-12)10-17(24)21-9-13(20(2)3)8-14(21)11-23/h4-7,13-14,23H,8-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyVJJHZBASVYPGHY-KGLIPLIRSA-N
MW344.42 g/mol
LogP0.23
Rot. Bonds4

About 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one

2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (PubChem CID 50977415) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
PubChem CID50977415
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
SMILESCc1nn(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c(=O)c2ccccc12
InChIInChI=1S/C18H24N4O3/c1-12-15-6-4-5-7-16(15)18(25)22(19-12)10-17(24)21-9-13(20(2)3)8-14(21)11-23/h4-7,13-14,23H,8-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyVJJHZBASVYPGHY-KGLIPLIRSA-N
XLogP0.23
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one with MolForge

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Related Compounds

2-[2-[(3R,4S)-3-(dimethylamino)-4-methylpyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 96512933
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
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
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
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-[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
2-[2-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 86824471
4-methyl-2-[2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 97125817

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one (CID 50977415) is 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is Cc1nn(CC(=O)N2C[C@H](N(C)C)C[C@H]2CO)c(=O)c2ccccc12.
What is the InChIKey of 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
The InChIKey is VJJHZBASVYPGHY-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-15-6-4-5-7-16(15)18(25)22(19-12)10-17(24)21-9-13(20(2)3)8-14(21)11-23/h4-7,13-14,23H,8-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one?
2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one has a molecular weight of 344.42 g/mol, XLogP of 0.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 50977415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).