2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide

C24H24N2O4 — CID 7292909

IUPAC2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C24H24N2O4/c1-17-5-4-8-20(11-17)25-24(28)16-30-23-15-29-21(12-22(23)27)14-26-10-9-18-6-2-3-7-19(18)13-26/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H,25,28)
InChIKeyJPFHHDIPKYFIAS-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.52
Rot. Bonds6

About 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide

2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide (PubChem CID 7292909) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
PubChem CID7292909
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Name2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1
InChIInChI=1S/C24H24N2O4/c1-17-5-4-8-20(11-17)25-24(28)16-30-23-15-29-21(12-22(23)27)14-26-10-9-18-6-2-3-7-19(18)13-26/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H,25,28)
InChIKeyJPFHHDIPKYFIAS-UHFFFAOYSA-N
XLogP3.52
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide (CID 7292909) is 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2coc(CN3CCc4ccccc4C3)cc2=O)c1.
What is the InChIKey of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
The InChIKey is JPFHHDIPKYFIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-17-5-4-8-20(11-17)25-24(28)16-30-23-15-29-21(12-22(23)27)14-26-10-9-18-6-2-3-7-19(18)13-26/h2-8,11-12,15H,9-10,13-14,16H2,1H3,(H,25,28).
What are the key properties of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide?
2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide has a molecular weight of 404.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 7292909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).