3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide

C22H18N4O5 — CID 52947372

IUPAC3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N)=O)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H18N4O5/c1-31-16-6-5-15-11-26(19(28)17(15)10-16)12-22(20(29)24-21(30)25-22)8-7-13-3-2-4-14(9-13)18(23)27/h2-6,9-10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1
InChIKeyWVNBFDNHAXDOOB-JOCHJYFZSA-N
MW418.41 g/mol
LogP0.38
Rot. Bonds4

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

3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (PubChem CID 52947372) has the molecular formula C22H18N4O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide.

Molecular Properties

Compound Name3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
PubChem CID52947372
Molecular FormulaC22H18N4O5
Molecular Weight418.41 g/mol
Exact Mass418.13
IUPAC Name3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N)=O)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H18N4O5/c1-31-16-6-5-15-11-26(19(28)17(15)10-16)12-22(20(29)24-21(30)25-22)8-7-13-3-2-4-14(9-13)18(23)27/h2-6,9-10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1
InChIKeyWVNBFDNHAXDOOB-JOCHJYFZSA-N
XLogP0.38
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 50.38
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The IUPAC name of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (CID 52947372) is 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide.
What is the SMILES notation for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The canonical SMILES for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccc(C(N)=O)c3)NC(=O)NC1=O)C2.
What is the InChIKey of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The InChIKey is WVNBFDNHAXDOOB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H18N4O5/c1-31-16-6-5-15-11-26(19(28)17(15)10-16)12-22(20(29)24-21(30)25-22)8-7-13-3-2-4-14(9-13)18(23)27/h2-6,9-10H,11-12H2,1H3,(H2,23,27)(H2,24,25,29,30)/t22-/m1/s1.
What are the key properties of 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide has a molecular weight of 418.41 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide is sourced from PubChem (CID 52947372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).