4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid

C22H17N3O6 — CID 90980933

IUPAC4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(C(=O)O)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H17N3O6/c1-31-16-7-6-15-11-25(18(26)17(15)10-16)12-22(20(29)23-21(30)24-22)9-8-13-2-4-14(5-3-13)19(27)28/h2-7,10-11,26H,12H2,1H3,(H,27,28)(H2,23,24,29,30)/t22-/m1/s1
InChIKeyGGIPWYVEFGBHKC-JOCHJYFZSA-N
MW419.39 g/mol
LogP1.68
Rot. Bonds4

About 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid

4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid (PubChem CID 90980933) has the molecular formula C22H17N3O6 and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
PubChem CID90980933
Molecular FormulaC22H17N3O6
Molecular Weight419.39 g/mol
Exact Mass419.11
IUPAC Name4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc(C(=O)O)cc4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C22H17N3O6/c1-31-16-7-6-15-11-25(18(26)17(15)10-16)12-22(20(29)23-21(30)24-22)9-8-13-2-4-14(5-3-13)19(27)28/h2-7,10-11,26H,12H2,1H3,(H,27,28)(H2,23,24,29,30)/t22-/m1/s1
InChIKeyGGIPWYVEFGBHKC-JOCHJYFZSA-N
XLogP1.68
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90733972
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90968750
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(nitrosomethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90970493
(5R)-5-[2-[4-[(1S)-1-aminoethyl]phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91432973
5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
CID 91369345
(5R)-5-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91208821
(5R)-5-[2-(1-hydroxy-2H-isoindol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91049606
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methylindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91044443
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methyl-1-benzofuran-5-yl)ethynyl]imidazolidine-2,4-dione
CID 91480768
2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 91543401
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
CID 91209778

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid (CID 90980933) is 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid is COc1ccc2cn(C[C@@]3(C#Cc4ccc(C(=O)O)cc4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid?
The InChIKey is GGIPWYVEFGBHKC-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17N3O6/c1-31-16-7-6-15-11-25(18(26)17(15)10-16)12-22(20(29)23-21(30)24-22)9-8-13-2-4-14(5-3-13)19(27)28/h2-7,10-11,26H,12H2,1H3,(H,27,28)(H2,23,24,29,30)/t22-/m1/s1.
What are the key properties of 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid?
4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid has a molecular weight of 419.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid is sourced from PubChem (CID 90980933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).