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

C22H17N5O4 — CID 52947420

IUPAC(5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17N5O4/c1-31-15-4-3-14-10-27(19(28)16(14)9-15)11-22(20(29)25-21(30)26-22)7-6-13-2-5-17-18(8-13)24-12-23-17/h2-5,8-9,12H,10-11H2,1H3,(H,23,24)(H2,25,26,29,30)/t22-/m1/s1
InChIKeyRYWQUAWGPJFTEM-JOCHJYFZSA-N
MW415.41 g/mol
LogP1.16
Rot. Bonds3

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

(5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 52947420) has the molecular formula C22H17N5O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID52947420
Molecular FormulaC22H17N5O4
Molecular Weight415.41 g/mol
Exact Mass415.13
IUPAC Name(5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc[nH]c4c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17N5O4/c1-31-15-4-3-14-10-27(19(28)16(14)9-15)11-22(20(29)25-21(30)26-22)7-6-13-2-5-17-18(8-13)24-12-23-17/h2-5,8-9,12H,10-11H2,1H3,(H,23,24)(H2,25,26,29,30)/t22-/m1/s1
InChIKeyRYWQUAWGPJFTEM-JOCHJYFZSA-N
XLogP1.16
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.16
H-Bond Donors ≤ 53
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-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]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-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 52947420) is (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4nc[nH]c4c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is RYWQUAWGPJFTEM-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17N5O4/c1-31-15-4-3-14-10-27(19(28)16(14)9-15)11-22(20(29)25-21(30)26-22)7-6-13-2-5-17-18(8-13)24-12-23-17/h2-5,8-9,12H,10-11H2,1H3,(H,23,24)(H2,25,26,29,30)/t22-/m1/s1.
What are the key properties of (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 415.41 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(3H-benzimidazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 52947420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).