(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione

C22H19N3O5 — CID 52947338

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-29-16-6-3-14(4-7-16)9-10-22(20(27)23-21(28)24-22)13-25-12-15-5-8-17(30-2)11-18(15)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyVRGMRKNAXIYVGL-JOCHJYFZSA-N
MW405.41 g/mol
LogP1.29
Rot. Bonds4

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52947338) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID52947338
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C22H19N3O5/c1-29-16-6-3-14(4-7-16)9-10-22(20(27)23-21(28)24-22)13-25-12-15-5-8-17(30-2)11-18(15)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyVRGMRKNAXIYVGL-JOCHJYFZSA-N
XLogP1.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-5-((4-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754304
(R)-5-((3-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 17754779
(R)-3-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzonitrile
CID 17754781
(R)-5-(4-fluorophenyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46845559
(R)-5-(4-fluorophenyl)-5-((5-hydroxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 46881611
(R)-5-((3-isopropylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52941256
(R)-5-((2-fluorophenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52942483
(R)-4-((4-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-2,5-dioxoimidazolidin-4-yl)ethynyl)benzamide
CID 52942509
(R)-5-((4-((4-ethylpiperazin-1-yl)(hydroxyimino)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52943632
(R)-5-((4-acetylphenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52944923
(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)ethynyl)imidazolidine-2,4-dione
CID 52945321
(R)-5-((4-((4-ethylpiperazin-1-yl)methyl)phenyl)ethynyl)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)imidazolidine-2,4-dione
CID 52947303

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione (CID 52947338) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc(C#C[C@]2(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC2=O)cc1.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is VRGMRKNAXIYVGL-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19N3O5/c1-29-16-6-3-14(4-7-16)9-10-22(20(27)23-21(28)24-22)13-25-12-15-5-8-17(30-2)11-18(15)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 405.41 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).