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

C19H18N2O4 — CID 108512427

IUPACmethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)15-8-4-5-9-16(15)20-17(22)18(23)21-11-10-13-6-2-3-7-14(13)12-21/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyAIDOECNVVGRXRT-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.00
Rot. Bonds2

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

methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate (PubChem CID 108512427) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
PubChem CID108512427
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H18N2O4/c1-25-19(24)15-8-4-5-9-16(15)20-17(22)18(23)21-11-10-13-6-2-3-7-14(13)12-21/h2-9H,10-12H2,1H3,(H,20,22)
InChIKeyAIDOECNVVGRXRT-UHFFFAOYSA-N
XLogP2.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525666
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
ethyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)benzoate
CID 2134491
ethyl 2-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108964031
2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-propan-2-ylacetamide
CID 58790057
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethoxyphenyl)-2-oxoacetamide
CID 108514454
methyl 2-(2-oxopropanoylamino)benzoate
CID 82127719
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-2-oxoacetamide
CID 108506402
N-cyclopentyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108505977
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylpiperazin-1-yl)-2-oxoacetamide
CID 108525679
N-(2-acetamidoethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108525634

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate (CID 108512427) is methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate?
The InChIKey is AIDOECNVVGRXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-19(24)15-8-4-5-9-16(15)20-17(22)18(23)21-11-10-13-6-2-3-7-14(13)12-21/h2-9H,10-12H2,1H3,(H,20,22).
What are the key properties of methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate?
methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate has a molecular weight of 338.36 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108512427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).