methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate

C21H22N2O4 — CID 113176076

IUPACmethyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)N1CCc2ccccc2C1)C(C)=O
InChIInChI=1S/C21H22N2O4/c1-15(24)23(19-10-6-5-9-18(19)21(26)27-2)14-20(25)22-12-11-16-7-3-4-8-17(16)13-22/h3-10H,11-14H2,1-2H3
InChIKeyLVOWFKBROPCTOE-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.41
Rot. Bonds4

About methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate

methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate (PubChem CID 113176076) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate
PubChem CID113176076
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccccc1N(CC(=O)N1CCc2ccccc2C1)C(C)=O
InChIInChI=1S/C21H22N2O4/c1-15(24)23(19-10-6-5-9-18(19)21(26)27-2)14-20(25)22-12-11-16-7-3-4-8-17(16)13-22/h3-10H,11-14H2,1-2H3
InChIKeyLVOWFKBROPCTOE-UHFFFAOYSA-N
XLogP2.41
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-[acetyl-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]amino]benzoate
CID 113176111
methyl 2-[acetyl-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]amino]benzoate
CID 113176088
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)acetamide
CID 113168278
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)acetamide
CID 113169787
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 113174390
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N-(2-cyanophenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113180699
methyl 2-[acetyl-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]amino]benzoate
CID 113176051
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
CID 108512427

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate (CID 113176076) is methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccccc1N(CC(=O)N1CCc2ccccc2C1)C(C)=O.
What is the InChIKey of methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is LVOWFKBROPCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-15(24)23(19-10-6-5-9-18(19)21(26)27-2)14-20(25)22-12-11-16-7-3-4-8-17(16)13-22/h3-10H,11-14H2,1-2H3.
What are the key properties of methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate?
methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyl-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).