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

C20H22N2O3 — CID 109024602

IUPACmethyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-9-18(17)21-19(23)11-13-22-12-10-15-6-2-3-7-16(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyJFYMYKHSDMIJPH-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.86
Rot. Bonds5

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

methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate (PubChem CID 109024602) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate
PubChem CID109024602
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Namemethyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1
InChIInChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-9-18(17)21-19(23)11-13-22-12-10-15-6-2-3-7-16(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)
InChIKeyJFYMYKHSDMIJPH-UHFFFAOYSA-N
XLogP2.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate (CID 109024602) is methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1.
What is the InChIKey of methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate?
The InChIKey is JFYMYKHSDMIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-9-18(17)21-19(23)11-13-22-12-10-15-6-2-3-7-16(15)14-22/h2-9H,10-14H2,1H3,(H,21,23).
What are the key properties of methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate?
methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate has a molecular weight of 338.41 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 109024602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).