N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide

C22H26N2O4 — CID 113167332

IUPACN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C(C)=O)c1ccccc1C)CC2
InChIInChI=1S/C22H26N2O4/c1-15-7-5-6-8-19(15)24(16(2)25)14-22(26)23-10-9-17-11-20(27-3)21(28-4)12-18(17)13-23/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyUPSRYORRKLKFCU-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.95
Rot. Bonds5

About N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide (PubChem CID 113167332) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
PubChem CID113167332
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C(C)=O)c1ccccc1C)CC2
InChIInChI=1S/C22H26N2O4/c1-15-7-5-6-8-19(15)24(16(2)25)14-22(26)23-10-9-17-11-20(27-3)21(28-4)12-18(17)13-23/h5-8,11-12H,9-10,13-14H2,1-4H3
InChIKeyUPSRYORRKLKFCU-UHFFFAOYSA-N
XLogP2.95
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanophenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113180699
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)acetamide
CID 113168503
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate
CID 113176076
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
CID 32544513

Frequently Asked Questions

What is the IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide (CID 113167332) is N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide is COc1cc2c(cc1OC)CN(C(=O)CN(C(C)=O)c1ccccc1C)CC2.
What is the InChIKey of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide?
The InChIKey is UPSRYORRKLKFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15-7-5-6-8-19(15)24(16(2)25)14-22(26)23-10-9-17-11-20(27-3)21(28-4)12-18(17)13-23/h5-8,11-12H,9-10,13-14H2,1-4H3.
What are the key properties of N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide?
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 113167332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).