3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide

C20H22N2O4 — CID 108951390

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(=O)Nc1ccccc1)CC2
InChIInChI=1S/C20H22N2O4/c1-25-17-10-14-8-9-22(13-15(14)11-18(17)26-2)20(24)12-19(23)21-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,23)
InChIKeyNGMNNRRMDHIDLQ-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.62
Rot. Bonds5

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide (PubChem CID 108951390) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
PubChem CID108951390
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CC(=O)Nc1ccccc1)CC2
InChIInChI=1S/C20H22N2O4/c1-25-17-10-14-8-9-22(13-15(14)11-18(17)26-2)20(24)12-19(23)21-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,23)
InChIKeyNGMNNRRMDHIDLQ-UHFFFAOYSA-N
XLogP2.62
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-3-oxopropanamide
CID 108948151
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
1-(2,3-dihydroindol-1-yl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1,3-dione
CID 108951395
N-butyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108941425
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
phenyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110756222
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-methoxyanilino)ethanone
CID 109005463

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide (CID 108951390) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide is COc1cc2c(cc1OC)CN(C(=O)CC(=O)Nc1ccccc1)CC2.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide?
The InChIKey is NGMNNRRMDHIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-25-17-10-14-8-9-22(13-15(14)11-18(17)26-2)20(24)12-19(23)21-16-6-4-3-5-7-16/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,23).
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide has a molecular weight of 354.41 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 108951390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).