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

C22H19N3O4 — CID 52946125

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2
InChIInChI=1S/C22H19N3O4/c1-14-5-3-4-6-15(14)9-10-22(20(27)23-21(28)24-22)13-25-12-16-7-8-17(29-2)11-18(16)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyQCVXMNJEVPBACX-JOCHJYFZSA-N
MW389.41 g/mol
LogP1.59
Rot. Bonds3

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52946125) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID52946125
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2
InChIInChI=1S/C22H19N3O4/c1-14-5-3-4-6-15(14)9-10-22(20(27)23-21(28)24-22)13-25-12-16-7-8-17(29-2)11-18(16)19(25)26/h3-8,11H,12-13H2,1-2H3,(H2,23,24,27,28)/t22-/m1/s1
InChIKeyQCVXMNJEVPBACX-JOCHJYFZSA-N
XLogP1.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione (CID 52946125) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccccc3C)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is QCVXMNJEVPBACX-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-14-5-3-4-6-15(14)9-10-22(20(27)23-21(28)24-22)13-25-12-16-7-8-17(29-2)11-18(16)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-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 389.41 g/mol, XLogP of 1.59, 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-(2-methylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52946125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).