2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide

C22H24N2O4 — CID 8530965

IUPAC2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O4/c1-4-28-20-10-9-17(13-21(20)27-3)23-22(26)14-19-18-8-6-5-7-16(18)11-12-24(19)15(2)25/h5-13,19H,4,14H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyUWLUUXDAEJFHSW-IBGZPJMESA-N
MW380.44 g/mol
LogP4.00
Rot. Bonds6

About 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide (PubChem CID 8530965) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
PubChem CID8530965
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1OC
InChIInChI=1S/C22H24N2O4/c1-4-28-20-10-9-17(13-21(20)27-3)23-22(26)14-19-18-8-6-5-7-16(18)11-12-24(19)15(2)25/h5-13,19H,4,14H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyUWLUUXDAEJFHSW-IBGZPJMESA-N
XLogP4.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43013611
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 26010115
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-[(2-chlorophenyl)methoxy]phenyl]acetamide
CID 60552694
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9085252
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
dimethyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 55412203

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The IUPAC name of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide (CID 8530965) is 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide is CCOc1ccc(NC(=O)C[C@H]2c3ccccc3C=CN2C(C)=O)cc1OC.
What is the InChIKey of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide?
The InChIKey is UWLUUXDAEJFHSW-IBGZPJMESA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-20-10-9-17(13-21(20)27-3)23-22(26)14-19-18-8-6-5-7-16(18)11-12-24(19)15(2)25/h5-13,19H,4,14H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide?
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide has a molecular weight of 380.44 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide is sourced from PubChem (CID 8530965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).