2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide

C22H21N5O3 — CID 122192862

IUPAC2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
SMILESCC(=O)N1CCc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C1
InChIInChI=1S/C22H21N5O3/c1-15(28)27-9-6-16-2-4-19(10-18(16)13-27)30-14-22(29)26-21-5-3-17(11-25-21)20-12-23-7-8-24-20/h2-5,7-8,10-12H,6,9,13-14H2,1H3,(H,25,26,29)
InChIKeyNYBVWXCUMDDIPH-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.46
Rot. Bonds5

About 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide

2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide (PubChem CID 122192862) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
PubChem CID122192862
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide
SMILESCC(=O)N1CCc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C1
InChIInChI=1S/C22H21N5O3/c1-15(28)27-9-6-16-2-4-19(10-18(16)13-27)30-14-22(29)26-21-5-3-17(11-25-21)20-12-23-7-8-24-20/h2-5,7-8,10-12H,6,9,13-14H2,1H3,(H,25,26,29)
InChIKeyNYBVWXCUMDDIPH-UHFFFAOYSA-N
XLogP2.46
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide (CID 122192862) is 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide is CC(=O)N1CCc2ccc(OCC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C1.
What is the InChIKey of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide?
The InChIKey is NYBVWXCUMDDIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-15(28)27-9-6-16-2-4-19(10-18(16)13-27)30-14-22(29)26-21-5-3-17(11-25-21)20-12-23-7-8-24-20/h2-5,7-8,10-12H,6,9,13-14H2,1H3,(H,25,26,29).
What are the key properties of 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide?
2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(5-pyrazin-2-yl-2-pyridinyl)acetamide is sourced from PubChem (CID 122192862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).