2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C22H24N2O3 — CID 59515855

IUPAC2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(C(C)CO)ccc23)c1
InChIInChI=1S/C22H24N2O3/c1-14-9-15(2)11-17(10-14)12-21(26)23-20-6-4-5-19-18(20)7-8-24(22(19)27)16(3)13-25/h4-11,16,25H,12-13H2,1-3H3,(H,23,26)
InChIKeyANDYXZBMTRHYSK-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.35
Rot. Bonds5

About 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 59515855) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID59515855
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(C(C)CO)ccc23)c1
InChIInChI=1S/C22H24N2O3/c1-14-9-15(2)11-17(10-14)12-21(26)23-20-6-4-5-19-18(20)7-8-24(22(19)27)16(3)13-25/h4-11,16,25H,12-13H2,1-3H3,(H,23,26)
InChIKeyANDYXZBMTRHYSK-UHFFFAOYSA-N
XLogP3.35
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 59515855) is 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is Cc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(C(C)CO)ccc23)c1.
What is the InChIKey of 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is ANDYXZBMTRHYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-9-15(2)11-17(10-14)12-21(26)23-20-6-4-5-19-18(20)7-8-24(22(19)27)16(3)13-25/h4-11,16,25H,12-13H2,1-3H3,(H,23,26).
What are the key properties of 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 364.45 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylphenyl)-N-[2-(1-hydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59515855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).