7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one

C23H25N3O3 — CID 141281104

IUPAC7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one
SMILESCC(=O)N1CCN(CCOc2ccc3cc(-c4ccccc4)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C23H25N3O3/c1-17(27)26-11-9-25(10-12-26)13-14-29-20-8-7-19-15-22(18-5-3-2-4-6-18)24-23(28)21(19)16-20/h2-8,15-16H,9-14H2,1H3,(H,24,28)
InChIKeyXQRVXOQIYGOTEG-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.74
Rot. Bonds5

About 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one

7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one (PubChem CID 141281104) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one
PubChem CID141281104
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one
SMILESCC(=O)N1CCN(CCOc2ccc3cc(-c4ccccc4)[nH]c(=O)c3c2)CC1
InChIInChI=1S/C23H25N3O3/c1-17(27)26-11-9-25(10-12-26)13-14-29-20-8-7-19-15-22(18-5-3-2-4-6-18)24-23(28)21(19)16-20/h2-8,15-16H,9-14H2,1H3,(H,24,28)
InChIKeyXQRVXOQIYGOTEG-UHFFFAOYSA-N
XLogP2.74
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one (CID 141281104) is 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one is CC(=O)N1CCN(CCOc2ccc3cc(-c4ccccc4)[nH]c(=O)c3c2)CC1.
What is the InChIKey of 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
The InChIKey is XQRVXOQIYGOTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-17(27)26-11-9-25(10-12-26)13-14-29-20-8-7-19-15-22(18-5-3-2-4-6-18)24-23(28)21(19)16-20/h2-8,15-16H,9-14H2,1H3,(H,24,28).
What are the key properties of 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one?
7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one has a molecular weight of 391.47 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-acetylpiperazin-1-yl)ethoxy]-3-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 141281104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).