2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide

C26H30N2O3 — CID 60615161

IUPAC2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H30N2O3/c1-19(29)28-16-15-21-7-5-6-10-24(21)25(28)17-26(30)27-18-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h5-7,10-16,22,25H,2-4,8-9,17-18H2,1H3,(H,27,30)
InChIKeyOMUFMKXHOIVRTH-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.98
Rot. Bonds6

About 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide (PubChem CID 60615161) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide
PubChem CID60615161
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C26H30N2O3/c1-19(29)28-16-15-21-7-5-6-10-24(21)25(28)17-26(30)27-18-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h5-7,10-16,22,25H,2-4,8-9,17-18H2,1H3,(H,27,30)
InChIKeyOMUFMKXHOIVRTH-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 17476047
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2-(2-acetyl-1H-isoquinolin-1-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 51238433
benzyl 2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]acetate
CID 51238546
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 29261700
2-(2-acetyl-1H-isoquinolin-1-yl)-N-cyclohexyl-N-methylacetamide
CID 51229164
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CID 119312788
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 51238522
2-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-benzylbenzamide
CID 43052968
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 18143931
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 111115927
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-aminobutyl)acetamide;hydrochloride
CID 119260378

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide?
The IUPAC name of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide (CID 60615161) is 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide is CC(=O)N1C=Cc2ccccc2C1CC(=O)NCc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide?
The InChIKey is OMUFMKXHOIVRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-19(29)28-16-15-21-7-5-6-10-24(21)25(28)17-26(30)27-18-20-11-13-23(14-12-20)31-22-8-3-2-4-9-22/h5-7,10-16,22,25H,2-4,8-9,17-18H2,1H3,(H,27,30).
What are the key properties of 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide?
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide has a molecular weight of 418.54 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-1H-isoquinolin-1-yl)-N-[(4-cyclohexyloxyphenyl)methyl]acetamide is sourced from PubChem (CID 60615161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).