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

C24H23N3O4 — CID 52941256

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H23N3O4/c1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28/h4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30)/t24-/m1/s1
InChIKeyLFJWTKGLUHCQQL-XMMPIXPASA-N
MW417.47 g/mol
LogP2.40
Rot. Bonds4

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52941256) has the molecular formula C24H23N3O4 and a molecular weight of 417.47 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
PubChem CID52941256
Molecular FormulaC24H23N3O4
Molecular Weight417.47 g/mol
Exact Mass417.17
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C24H23N3O4/c1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28/h4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30)/t24-/m1/s1
InChIKeyLFJWTKGLUHCQQL-XMMPIXPASA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.40
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-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione (CID 52941256) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(C)C)c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is LFJWTKGLUHCQQL-XMMPIXPASA-N. The full InChI is InChI=1S/C24H23N3O4/c1-15(2)17-6-4-5-16(11-17)9-10-24(22(29)25-23(30)26-24)14-27-13-18-7-8-19(31-3)12-20(18)21(27)28/h4-8,11-12,15H,13-14H2,1-3H3,(H2,25,26,29,30)/t24-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 417.47 g/mol, XLogP of 2.40, 4 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-(3-propan-2-ylphenyl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52941256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).