2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide

C26H33N3O2 — CID 50847559

IUPAC2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
SMILESCC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c1-19-12-15-28(16-13-19)26(31)25-23-11-7-6-10-22(23)14-17-29(25)18-24(30)27-20(2)21-8-4-3-5-9-21/h3-11,19-20,25H,12-18H2,1-2H3,(H,27,30)
InChIKeyVMIPUFMSZKLWEW-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.72
Rot. Bonds5

About 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide

2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide (PubChem CID 50847559) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
PubChem CID50847559
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide
SMILESCC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NC(C)c2ccccc2)CC1
InChIInChI=1S/C26H33N3O2/c1-19-12-15-28(16-13-19)26(31)25-23-11-7-6-10-22(23)14-17-29(25)18-24(30)27-20(2)21-8-4-3-5-9-21/h3-11,19-20,25H,12-18H2,1-2H3,(H,27,30)
InChIKeyVMIPUFMSZKLWEW-UHFFFAOYSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 98749527
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(1R)-1-(pyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901220
N-(4-chlorophenyl)-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901294
N-[(3-chlorophenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847919
N-(2,4-dimethylphenyl)-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 95054684
N-[(3,4-dimethylphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847464
N-[(4-methoxyphenyl)methyl]-2-[(1S)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901305
N-[(2-methoxyphenyl)methyl]-2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 50847949
N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 129420189
N-[(2,4-difluorophenyl)methyl]-2-[(1R)-1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901308
2-methyl-1-[2-oxo-2-(1-phenylethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 79370399
N-(3,5-dimethylphenyl)-2-[(1S)-1-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 92901245

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide (CID 50847559) is 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide is CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NC(C)c2ccccc2)CC1.
What is the InChIKey of 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide?
The InChIKey is VMIPUFMSZKLWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-19-12-15-28(16-13-19)26(31)25-23-11-7-6-10-22(23)14-17-29(25)18-24(30)27-20(2)21-8-4-3-5-9-21/h3-11,19-20,25H,12-18H2,1-2H3,(H,27,30).
What are the key properties of 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide?
2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide has a molecular weight of 419.57 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 50847559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).