4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid

C24H22N4O6S — CID 174241335

IUPAC4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21
InChIInChI=1S/C23H18N4O3.CH4O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;1-5(2,3)4/h2-10,12-13,30H,11H2,1H3,(H,26,28);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyHZZMQTVNZUQDJX-BQAIUKQQSA-N
MW494.53 g/mol
LogP2.30
Rot. Bonds3

About 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid

4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid (PubChem CID 174241335) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid.

Molecular Properties

Compound Name4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid
PubChem CID174241335
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Name4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid
SMILESCS(=O)(=O)O.C[C@@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21
InChIInChI=1S/C23H18N4O3.CH4O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;1-5(2,3)4/h2-10,12-13,30H,11H2,1H3,(H,26,28);1H3,(H,2,3,4)/t23-;/m0./s1
InChIKeyHZZMQTVNZUQDJX-BQAIUKQQSA-N
XLogP2.30
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzenesulfonic acid;4-[[5-[(3R)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 174241336
4-[[5-[3-methyl-3-(methylamino)-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 163274515
N-[3-methyl-2-oxo-1-[5-[(4-oxo-3H-phthalazin-1-yl)methyl]-3-pyridinyl]indol-3-yl]ethanesulfonamide
CID 172692585
7-fluoro-4-[[5-(6-fluoro-3-hydroxy-3-methyl-2-oxoindol-1-yl)-3-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492283
4-[[2-(3-hydroxy-3-methyl-2-oxoindol-1-yl)-4-pyridinyl]methyl]-2H-phthalazin-1-one
CID 166492273
1-[5-[(6-fluorophthalazin-1-yl)methyl]-3-pyridinyl]-3-hydroxy-3-methylindol-2-one
CID 175833686
7-fluoro-4-[[4-fluoro-3-(3-hydroxy-3-methyl-2-oxoindol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 166492246
4-[[3-(2,5-dihydroxypyrrol-1-yl)phenyl]methyl]-2H-phthalazin-1-one
CID 91219912
4-[[3-(3-amino-3-methyl-2-oxoindol-1-yl)-4-fluorophenyl]methyl]-7-fluoro-2H-phthalazin-1-one
CID 163274545
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
4-[[4-[methyl(sulfamoyl)amino]phenyl]methyl]-1-oxo-2H-phthalazine
CID 157040103
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 27568019

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid?
The IUPAC name of 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid (CID 174241335) is 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid.
What is the SMILES notation for 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid?
The canonical SMILES for 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid is CS(=O)(=O)O.C[C@@]1(O)C(=O)N(c2cncc(Cc3n[nH]c(=O)c4ccccc34)c2)c2ccccc21.
What is the InChIKey of 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid?
The InChIKey is HZZMQTVNZUQDJX-BQAIUKQQSA-N. The full InChI is InChI=1S/C23H18N4O3.CH4O3S/c1-23(30)18-8-4-5-9-20(18)27(22(23)29)15-10-14(12-24-13-15)11-19-16-6-2-3-7-17(16)21(28)26-25-19;1-5(2,3)4/h2-10,12-13,30H,11H2,1H3,(H,26,28);1H3,(H,2,3,4)/t23-;/m0./s1.
What are the key properties of 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid?
4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid has a molecular weight of 494.53 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(3S)-3-hydroxy-3-methyl-2-oxoindol-1-yl]-3-pyridinyl]methyl]-2H-phthalazin-1-one;methanesulfonic acid is sourced from PubChem (CID 174241335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).