N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

C21H21N3O5 — CID 15987891

IUPACN-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCOc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-15-7-8-17(18(11-15)29-2)23-19(25)12-22-20(26)13-24-10-9-14-5-3-4-6-16(14)21(24)27/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyZYCVHKSSSYQFOG-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.77
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 15987891) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID15987891
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCOc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C21H21N3O5/c1-28-15-7-8-17(18(11-15)29-2)23-19(25)12-22-20(26)13-24-10-9-14-5-3-4-6-16(14)21(24)27/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyZYCVHKSSSYQFOG-UHFFFAOYSA-N
XLogP1.77
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (CID 15987891) is N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is COc1ccc(NC(=O)CNC(=O)Cn2ccc3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is ZYCVHKSSSYQFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-28-15-7-8-17(18(11-15)29-2)23-19(25)12-22-20(26)13-24-10-9-14-5-3-4-6-16(14)21(24)27/h3-11H,12-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 395.42 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 15987891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).