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

C25H26N2O5 — CID 16830102

IUPAC2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C25H26N2O5/c1-2-30-23-10-6-5-9-21(23)26-25(29)17-32-24-16-31-20(13-22(24)28)15-27-12-11-18-7-3-4-8-19(18)14-27/h3-10,13,16H,2,11-12,14-15,17H2,1H3,(H,26,29)
InChIKeyFMVWUSGMERMUCL-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.61
Rot. Bonds8

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

2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide (PubChem CID 16830102) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide
PubChem CID16830102
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide
SMILESCCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O
InChIInChI=1S/C25H26N2O5/c1-2-30-23-10-6-5-9-21(23)26-25(29)17-32-24-16-31-20(13-22(24)28)15-27-12-11-18-7-3-4-8-19(18)14-27/h3-10,13,16H,2,11-12,14-15,17H2,1H3,(H,26,29)
InChIKeyFMVWUSGMERMUCL-UHFFFAOYSA-N
XLogP3.61
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2-ethoxyphenyl)acetamide?
The IUPAC name of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide (CID 16830102) is 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide is CCOc1ccccc1NC(=O)COc1coc(CN2CCc3ccccc3C2)cc1=O.
What is the InChIKey of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide?
The InChIKey is FMVWUSGMERMUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-2-30-23-10-6-5-9-21(23)26-25(29)17-32-24-16-31-20(13-22(24)28)15-27-12-11-18-7-3-4-8-19(18)14-27/h3-10,13,16H,2,11-12,14-15,17H2,1H3,(H,26,29).
What are the key properties of 2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide?
2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-N-(2-ethoxyphenyl)acetamide has a molecular weight of 434.49 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 16830102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).