4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

C22H23N3O2 — CID 39976417

IUPAC4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc([C@@H]2CCCN2C(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)20-8-5-13-24(20)21(26)14-25-22(27)19-7-4-3-6-18(19)16(2)23-25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZDTDGHUDTZDTRC-FQEVSTJZSA-N
MW361.45 g/mol
LogP3.38
Rot. Bonds3

About 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one

4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (PubChem CID 39976417) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.

Molecular Properties

Compound Name4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
PubChem CID39976417
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
SMILESCc1ccc([C@@H]2CCCN2C(=O)Cn2nc(C)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)20-8-5-13-24(20)21(26)14-25-22(27)19-7-4-3-6-18(19)16(2)23-25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3/t20-/m0/s1
InChIKeyZDTDGHUDTZDTRC-FQEVSTJZSA-N
XLogP3.38
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one with MolForge

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Related Compounds

1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-2-carboxylic acid
CID 75421935
4-methyl-2-[2-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 97125817
2-[2-(3-hydroxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 110884426
2-[2-[(4S)-4-aminoazepan-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 95724840
1-[2-(4-methyl-1-oxophthalazin-2-yl)acetyl]piperidine-3-carboxamide
CID 51075869
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
2-ethyl-4-(2-phenylpyrrolidine-1-carbonyl)phthalazin-1-one
CID 75459961
2-[2-(4-ethoxypiperidin-1-yl)-2-oxoethyl]-4-methylphthalazin-1-one
CID 56817728
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
2-[2-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 42193362
N-cyclooctyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51179223

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The IUPAC name of 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one (CID 39976417) is 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one.
What is the SMILES notation for 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The canonical SMILES for 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is Cc1ccc([C@@H]2CCCN2C(=O)Cn2nc(C)c3ccccc3c2=O)cc1.
What is the InChIKey of 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
The InChIKey is ZDTDGHUDTZDTRC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)20-8-5-13-24(20)21(26)14-25-22(27)19-7-4-3-6-18(19)16(2)23-25/h3-4,6-7,9-12,20H,5,8,13-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one?
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one is sourced from PubChem (CID 39976417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).