5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione

C23H16N4O6 — CID 91369345

IUPAC5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc5c(c4)C(=O)NC5=O)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C23H16N4O6/c1-33-14-4-3-13-10-27(20(30)16(13)9-14)11-23(21(31)25-22(32)26-23)7-6-12-2-5-15-17(8-12)19(29)24-18(15)28/h2-5,8-10,30H,11H2,1H3,(H,24,28,29)(H2,25,26,31,32)/t23-/m1/s1
InChIKeyXZTCCENIUOCGJG-HSZRJFAPSA-N
MW444.40 g/mol
LogP0.87
Rot. Bonds3

About 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione

5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione (PubChem CID 91369345) has the molecular formula C23H16N4O6 and a molecular weight of 444.40 g/mol. Its IUPAC name is 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
PubChem CID91369345
Molecular FormulaC23H16N4O6
Molecular Weight444.40 g/mol
Exact Mass444.11
IUPAC Name5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4ccc5c(c4)C(=O)NC5=O)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C23H16N4O6/c1-33-14-4-3-13-10-27(20(30)16(13)9-14)11-23(21(31)25-22(32)26-23)7-6-12-2-5-15-17(8-12)19(29)24-18(15)28/h2-5,8-10,30H,11H2,1H3,(H,24,28,29)(H2,25,26,31,32)/t23-/m1/s1
InChIKeyXZTCCENIUOCGJG-HSZRJFAPSA-N
XLogP0.87
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-(2-methylindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91044443
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(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
4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
CID 90980933
(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-methyl-1-benzofuran-5-yl)ethynyl]imidazolidine-2,4-dione
CID 91480768
(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
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90968750
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 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione (CID 91369345) is 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione is COc1ccc2cn(C[C@@]3(C#Cc4ccc5c(c4)C(=O)NC5=O)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione?
The InChIKey is XZTCCENIUOCGJG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H16N4O6/c1-33-14-4-3-13-10-27(20(30)16(13)9-14)11-23(21(31)25-22(32)26-23)7-6-12-2-5-15-17(8-12)19(29)24-18(15)28/h2-5,8-10,30H,11H2,1H3,(H,24,28,29)(H2,25,26,31,32)/t23-/m1/s1.
What are the key properties of 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione?
5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione has a molecular weight of 444.40 g/mol, XLogP of 0.87, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione is sourced from PubChem (CID 91369345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).