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

C22H17N5O5 — CID 52945321

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17N5O5/c1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16/h2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31)/t22-/m1/s1
InChIKeyHIGAESVQLVHANA-JOCHJYFZSA-N
MW431.41 g/mol
LogP0.45
Rot. Bonds3

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

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 52945321) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID52945321
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17N5O5/c1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16/h2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31)/t22-/m1/s1
InChIKeyHIGAESVQLVHANA-JOCHJYFZSA-N
XLogP0.45
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione (CID 52945321) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)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-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4[nH]c(=O)[nH]c4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is HIGAESVQLVHANA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-32-14-4-3-13-10-27(18(28)15(13)9-14)11-22(19(29)25-21(31)26-22)7-6-12-2-5-16-17(8-12)24-20(30)23-16/h2-5,8-9H,10-11H2,1H3,(H2,23,24,30)(H2,25,26,29,31)/t22-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 431.41 g/mol, XLogP of 0.45, 3 rotatable bonds, 4 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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52945321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).