2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide

C23H20N4O3 — CID 51938187

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(Oc2ncccn2)c1
InChIInChI=1S/C23H20N4O3/c1-16(28)27-13-10-17-6-2-3-9-20(17)21(27)15-22(29)26-18-7-4-8-19(14-18)30-23-24-11-5-12-25-23/h2-14,21H,15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyQPPYTTCNINEJJK-NRFANRHFSA-N
MW400.44 g/mol
LogP4.17
Rot. Bonds5

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide (PubChem CID 51938187) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
PubChem CID51938187
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(Oc2ncccn2)c1
InChIInChI=1S/C23H20N4O3/c1-16(28)27-13-10-17-6-2-3-9-20(17)21(27)15-22(29)26-18-7-4-8-19(14-18)30-23-24-11-5-12-25-23/h2-14,21H,15H2,1H3,(H,26,29)/t21-/m0/s1
InChIKeyQPPYTTCNINEJJK-NRFANRHFSA-N
XLogP4.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 8530965
N-(3-acetamido-2-methylphenyl)-2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetamide
CID 30886465
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloroquinolin-8-yl)acetamide
CID 25497443
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 9073401
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]phenyl]acetamide
CID 51938149
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43013611
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25325947
2-(2-acetyl-1H-isoquinolin-1-yl)-N-pentan-3-ylacetamide
CID 134044607
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methyl-4-phenylphenyl)acetamide
CID 51938055
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 51238465

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide (CID 51938187) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide is CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1cccc(Oc2ncccn2)c1.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide?
The InChIKey is QPPYTTCNINEJJK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-16(28)27-13-10-17-6-2-3-9-20(17)21(27)15-22(29)26-18-7-4-8-19(14-18)30-23-24-11-5-12-25-23/h2-14,21H,15H2,1H3,(H,26,29)/t21-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide has a molecular weight of 400.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide is sourced from PubChem (CID 51938187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).