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

C21H17N3O4 — CID 52948549

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
InChIKeyLBDNRBQSFVHTLL-OAQYLSRUSA-N
MW375.38 g/mol
LogP1.28
Rot. Bonds3

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione (PubChem CID 52948549) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione
PubChem CID52948549
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)NC1=O)C2
InChIInChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1
InChIKeyLBDNRBQSFVHTLL-OAQYLSRUSA-N
XLogP1.28
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-phenylethynyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione (CID 52948549) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione?
The InChIKey is LBDNRBQSFVHTLL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-28-16-8-7-15-12-24(18(25)17(15)11-16)13-21(19(26)22-20(27)23-21)10-9-14-5-3-2-4-6-14/h2-8,11H,12-13H2,1H3,(H2,22,23,26,27)/t21-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(2-phenylethynyl)imidazolidine-2,4-dione has a molecular weight of 375.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 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-phenylethynyl)imidazolidine-2,4-dione is sourced from PubChem (CID 52948549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).