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

C19H17N3O2 — CID 108948209

IUPACN-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2/c20-12-15-6-3-4-8-17(15)21-18(23)11-19(24)22-10-9-14-5-1-2-7-16(14)13-22/h1-8H,9-11,13H2,(H,21,23)
InChIKeyAWMLKWSFKCUDFW-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.47
Rot. Bonds3

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

N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (PubChem CID 108948209) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
PubChem CID108948209
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
SMILESN#Cc1ccccc1NC(=O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H17N3O2/c20-12-15-6-3-4-8-17(15)21-18(23)11-19(24)22-10-9-14-5-1-2-7-16(14)13-22/h1-8H,9-11,13H2,(H,21,23)
InChIKeyAWMLKWSFKCUDFW-UHFFFAOYSA-N
XLogP2.47
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.47
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

2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]benzonitrile
CID 109024518
N-(2-cyanophenyl)-3-(2,3-dihydroindol-1-yl)-3-oxopropanamide
CID 108953344
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)propanamide
CID 110342802
3-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-cyanophenyl)-3-oxopropanamide
CID 108950654
N-(3-acetamidophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108948166
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
N-(2-cyanophenyl)-2,3-dihydroindole-1-carboxamide
CID 108991226
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxopropanamide
CID 108948179

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The IUPAC name of N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide (CID 108948209) is N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is N#Cc1ccccc1NC(=O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
The InChIKey is AWMLKWSFKCUDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-12-15-6-3-4-8-17(15)21-18(23)11-19(24)22-10-9-14-5-1-2-7-16(14)13-22/h1-8H,9-11,13H2,(H,21,23).
What are the key properties of N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide?
N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide has a molecular weight of 319.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide is sourced from PubChem (CID 108948209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).