2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

C26H31N3O5S — CID 43013611

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H31N3O5S/c1-3-34-24-12-11-21(17-25(24)35(32,33)28-14-7-4-8-15-28)27-26(31)18-23-22-10-6-5-9-20(22)13-16-29(23)19(2)30/h5-6,9-13,16-17,23H,3-4,7-8,14-15,18H2,1-2H3,(H,27,31)
InChIKeyOXNHDZOAOGDQLG-UHFFFAOYSA-N
MW497.62 g/mol
LogP4.16
Rot. Bonds7

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 43013611) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID43013611
Molecular FormulaC26H31N3O5S
Molecular Weight497.62 g/mol
Exact Mass497.20
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H31N3O5S/c1-3-34-24-12-11-21(17-25(24)35(32,33)28-14-7-4-8-15-28)27-26(31)18-23-22-10-6-5-9-20(22)13-16-29(23)19(2)30/h5-6,9-13,16-17,23H,3-4,7-8,14-15,18H2,1-2H3,(H,27,31)
InChIKeyOXNHDZOAOGDQLG-UHFFFAOYSA-N
XLogP4.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-ethoxy-3-methoxyphenyl)acetamide
CID 8530965
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26708087
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 26010115
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
3-(4-chlorophenyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 24620503
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 43013611) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is CCOc1ccc(NC(=O)CC2c3ccccc3C=CN2C(C)=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is OXNHDZOAOGDQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-3-34-24-12-11-21(17-25(24)35(32,33)28-14-7-4-8-15-28)27-26(31)18-23-22-10-6-5-9-20(22)13-16-29(23)19(2)30/h5-6,9-13,16-17,23H,3-4,7-8,14-15,18H2,1-2H3,(H,27,31).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 497.62 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 43013611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).