3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide

C19H20N2O3 — CID 108948151

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O3/c1-24-17-8-4-7-16(11-17)20-18(22)12-19(23)21-10-9-14-5-2-3-6-15(14)13-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyPMZKFRYXYRTVGQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.61
Rot. Bonds4

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide

3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide (PubChem CID 108948151) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
PubChem CID108948151
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
SMILESCOc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C19H20N2O3/c1-24-17-8-4-7-16(11-17)20-18(22)12-19(23)21-10-9-14-5-2-3-6-15(14)13-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22)
InChIKeyPMZKFRYXYRTVGQ-UHFFFAOYSA-N
XLogP2.61
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111811097
N-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 7697869
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
3-(4-benzylpiperidin-1-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108952153
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
CID 109005463
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-3-oxopropanamide
CID 108948070
N-(3-methoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950907
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
CID 108948179
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
N-(3-methoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)acetamide
CID 20905905

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide (CID 108948151) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide is COc1cccc(NC(=O)CC(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide?
The InChIKey is PMZKFRYXYRTVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-24-17-8-4-7-16(11-17)20-18(22)12-19(23)21-10-9-14-5-2-3-6-15(14)13-21/h2-8,11H,9-10,12-13H2,1H3,(H,20,22).
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide has a molecular weight of 324.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide is sourced from PubChem (CID 108948151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).