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

C22H17ClN4O5 — CID 70314094

IUPAC2-chloro-5-[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#Cc3ccc(Cl)c(C(N)=O)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17ClN4O5/c1-32-14-4-3-13-10-27(19(29)15(13)9-14)11-22(20(30)25-21(31)26-22)7-6-12-2-5-17(23)16(8-12)18(24)28/h2-5,8-9H,10-11H2,1H3,(H2,24,28)(H2,25,26,30,31)/t22-/m1/s1
InChIKeyOBUZJJRHLHDTTJ-JOCHJYFZSA-N
MW452.85 g/mol
LogP1.03
Rot. Bonds4

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

2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (PubChem CID 70314094) has the molecular formula C22H17ClN4O5 and a molecular weight of 452.85 g/mol. Its IUPAC name is 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide
PubChem CID70314094
Molecular FormulaC22H17ClN4O5
Molecular Weight452.85 g/mol
Exact Mass452.09
IUPAC Name2-chloro-5-[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#Cc3ccc(Cl)c(C(N)=O)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C22H17ClN4O5/c1-32-14-4-3-13-10-27(19(29)15(13)9-14)11-22(20(30)25-21(31)26-22)7-6-12-2-5-17(23)16(8-12)18(24)28/h2-5,8-9H,10-11H2,1H3,(H2,24,28)(H2,25,26,30,31)/t22-/m1/s1
InChIKeyOBUZJJRHLHDTTJ-JOCHJYFZSA-N
XLogP1.03
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 51.03
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 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The IUPAC name of 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide (CID 70314094) is 2-chloro-5-[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 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The canonical SMILES for 2-chloro-5-[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#Cc3ccc(Cl)c(C(N)=O)c3)NC(=O)NC1=O)C2.
What is the InChIKey of 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
The InChIKey is OBUZJJRHLHDTTJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H17ClN4O5/c1-32-14-4-3-13-10-27(19(29)15(13)9-14)11-22(20(30)25-21(31)26-22)7-6-12-2-5-17(23)16(8-12)18(24)28/h2-5,8-9H,10-11H2,1H3,(H2,24,28)(H2,25,26,30,31)/t22-/m1/s1.
What are the key properties of 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide?
2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide has a molecular weight of 452.85 g/mol, XLogP of 1.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzamide is sourced from PubChem (CID 70314094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).