3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide

C21H17IN4O3 — CID 70934841

IUPAC3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(I)c(-c3nccc4ccccc34)c2)C1=O
InChIInChI=1S/C21H17IN4O3/c1-13(27)25-10-11-26(21(25)29)20(28)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-9-23-19/h2-9,12H,10-11H2,1H3,(H,24,28)
InChIKeyBKJODDSYYAEURS-UHFFFAOYSA-N
MW500.30 g/mol
LogP4.32
Rot. Bonds2

About 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide

3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide (PubChem CID 70934841) has the molecular formula C21H17IN4O3 and a molecular weight of 500.30 g/mol. Its IUPAC name is 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide.

Molecular Properties

Compound Name3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide
PubChem CID70934841
Molecular FormulaC21H17IN4O3
Molecular Weight500.30 g/mol
Exact Mass500.03
IUPAC Name3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2ccc(I)c(-c3nccc4ccccc34)c2)C1=O
InChIInChI=1S/C21H17IN4O3/c1-13(27)25-10-11-26(21(25)29)20(28)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-9-23-19/h2-9,12H,10-11H2,1H3,(H,24,28)
InChIKeyBKJODDSYYAEURS-UHFFFAOYSA-N
XLogP4.32
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide?
The IUPAC name of 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide (CID 70934841) is 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide.
What is the SMILES notation for 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide?
The canonical SMILES for 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2ccc(I)c(-c3nccc4ccccc34)c2)C1=O.
What is the InChIKey of 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide?
The InChIKey is BKJODDSYYAEURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN4O3/c1-13(27)25-10-11-26(21(25)29)20(28)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-9-23-19/h2-9,12H,10-11H2,1H3,(H,24,28).
What are the key properties of 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide?
3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide has a molecular weight of 500.30 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(4-iodo-3-isoquinolin-1-ylphenyl)-2-oxoimidazolidine-1-carboxamide is sourced from PubChem (CID 70934841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).