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

C21H22N2O5 — CID 108986339

IUPACN-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C21H22N2O5/c1-13(24)14-4-6-17(7-5-14)22-20(25)21(26)23-9-8-15-10-18(27-2)19(28-3)11-16(15)12-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)
InChIKeyFHWKITDOUHEFGI-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.43
Rot. Bonds4

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

N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (PubChem CID 108986339) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
PubChem CID108986339
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)=O)cc1)CC2
InChIInChI=1S/C21H22N2O5/c1-13(24)14-4-6-17(7-5-14)22-20(25)21(26)23-9-8-15-10-18(27-2)19(28-3)11-16(15)12-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)
InChIKeyFHWKITDOUHEFGI-UHFFFAOYSA-N
XLogP2.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 108986314
N-(4-cyanophenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108986354
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(4-propan-2-yloxyphenyl)acetamide
CID 108986337
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 108986315
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 108983910
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 38447933
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)-2-oxoacetamide
CID 108986359
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24681035
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-2-oxoacetamide
CID 108983974

Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide (CID 108986339) is N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is COc1cc2c(cc1OC)CN(C(=O)C(=O)Nc1ccc(C(C)=O)cc1)CC2.
What is the InChIKey of N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
The InChIKey is FHWKITDOUHEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-13(24)14-4-6-17(7-5-14)22-20(25)21(26)23-9-8-15-10-18(27-2)19(28-3)11-16(15)12-23/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25).
What are the key properties of N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide?
N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide has a molecular weight of 382.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 108986339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).