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

C23H27N3O2 — CID 59579540

IUPACN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)c1
InChIInChI=1S/C23H27N3O2/c1-16-12-17(2)14-18(13-16)15-22(27)24-21-7-5-6-20-19(21)8-9-26(23(20)28)11-10-25(3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27)
InChIKeyPDFGMLBEEUFKPD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.36
Rot. Bonds6

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

N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide (PubChem CID 59579540) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
PubChem CID59579540
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)c1
InChIInChI=1S/C23H27N3O2/c1-16-12-17(2)14-18(13-16)15-22(27)24-21-7-5-6-20-19(21)8-9-26(23(20)28)11-10-25(3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27)
InChIKeyPDFGMLBEEUFKPD-UHFFFAOYSA-N
XLogP3.36
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide?
The IUPAC name of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide (CID 59579540) is N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(CC(=O)Nc2cccc3c(=O)n(CCN(C)C)ccc23)c1.
What is the InChIKey of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide?
The InChIKey is PDFGMLBEEUFKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-16-12-17(2)14-18(13-16)15-22(27)24-21-7-5-6-20-19(21)8-9-26(23(20)28)11-10-25(3)4/h5-9,12-14H,10-11,15H2,1-4H3,(H,24,27).
What are the key properties of N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide?
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide has a molecular weight of 377.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 59579540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).