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

C21H23Cl2N3O4 — CID 86766192

IUPACN-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C21H23Cl2N3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-17-4-3-15(22)9-16(17)23/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
InChIKeyYDMFCVZVSBKFLL-UHFFFAOYSA-N
MW452.34 g/mol
LogP3.12
Rot. Bonds7

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

N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (PubChem CID 86766192) has the molecular formula C21H23Cl2N3O4 and a molecular weight of 452.34 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
PubChem CID86766192
Molecular FormulaC21H23Cl2N3O4
Molecular Weight452.34 g/mol
Exact Mass451.11
IUPAC NameN-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1Cl)CC2
InChIInChI=1S/C21H23Cl2N3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-17-4-3-15(22)9-16(17)23/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27)
InChIKeyYDMFCVZVSBKFLL-UHFFFAOYSA-N
XLogP3.12
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
N-(3-chlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanamide
CID 108951413
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8598761
N-(3-chlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]acetamide
CID 38131317
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,4,6-trimethylanilino)ethanone
CID 109005444
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxo-N-phenylpropanamide
CID 108951390
2-(5-chloro-2-methoxyanilino)-N-(2,4-dichlorophenyl)acetamide
CID 9099077

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The IUPAC name of N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide (CID 86766192) is N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(Cl)cc1Cl)CC2.
What is the InChIKey of N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
The InChIKey is YDMFCVZVSBKFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O4/c1-29-18-7-13-5-6-26(12-14(13)8-19(18)30-2)21(28)11-24-10-20(27)25-17-4-3-15(22)9-16(17)23/h3-4,7-9,24H,5-6,10-12H2,1-2H3,(H,25,27).
What are the key properties of N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide?
N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide has a molecular weight of 452.34 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]acetamide is sourced from PubChem (CID 86766192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).