(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

C23H18N4O5 — CID 91458603

IUPAC(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cccc5c(O)[nH]cc45)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C23H18N4O5/c1-32-15-6-5-14-11-27(20(29)17(14)9-15)12-23(21(30)25-22(31)26-23)8-7-13-3-2-4-16-18(13)10-24-19(16)28/h2-6,9-11,24,28-29H,12H2,1H3,(H2,25,26,30,31)/t23-/m1/s1
InChIKeyWXBFBGYXCKGLDG-HSZRJFAPSA-N
MW430.42 g/mol
LogP2.17
Rot. Bonds3

About (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 91458603) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID91458603
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cccc5c(O)[nH]cc45)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C23H18N4O5/c1-32-15-6-5-14-11-27(20(29)17(14)9-15)12-23(21(30)25-22(31)26-23)8-7-13-3-2-4-16-18(13)10-24-19(16)28/h2-6,9-11,24,28-29H,12H2,1H3,(H2,25,26,30,31)/t23-/m1/s1
InChIKeyWXBFBGYXCKGLDG-HSZRJFAPSA-N
XLogP2.17
TPSA128.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.17
H-Bond Donors ≤ 55
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

2-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzonitrile
CID 91543401
(5R)-5-[2-(1-hydroxy-2H-isoindol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91049606
5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90733972
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(5R)-5-[2-(5-fluoro-2-methylphenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91045582
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2,3,5-trifluorophenyl)ethynyl]imidazolidine-2,4-dione
CID 91209778
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(5-methyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91171716
4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
CID 90980933
5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]isoindole-1,3-dione
CID 91369345
(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90890555
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(nitrosomethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90970493
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione
CID 91507011

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 91458603) is (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cccc5c(O)[nH]cc45)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is WXBFBGYXCKGLDG-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-32-15-6-5-14-11-27(20(29)17(14)9-15)12-23(21(30)25-22(31)26-23)8-7-13-3-2-4-16-18(13)10-24-19(16)28/h2-6,9-11,24,28-29H,12H2,1H3,(H2,25,26,30,31)/t23-/m1/s1.
What are the key properties of (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 430.42 g/mol, XLogP of 2.17, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(1-hydroxy-2H-isoindol-4-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 91458603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).