methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate

C19H19NO3 — CID 54110926

IUPACmethyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H19NO3/c1-23-18(21)12-16-11-15-9-5-6-10-17(15)19(22)20(16)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3
InChIKeyNHAMQKOHUCHGJW-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.82
Rot. Bonds4

About methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate

methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate (PubChem CID 54110926) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate
PubChem CID54110926
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate
SMILESCOC(=O)CC1Cc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C19H19NO3/c1-23-18(21)12-16-11-15-9-5-6-10-17(15)19(22)20(16)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3
InChIKeyNHAMQKOHUCHGJW-UHFFFAOYSA-N
XLogP2.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate?
The IUPAC name of methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate (CID 54110926) is methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate.
What is the SMILES notation for methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate?
The canonical SMILES for methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate is COC(=O)CC1Cc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate?
The InChIKey is NHAMQKOHUCHGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-23-18(21)12-16-11-15-9-5-6-10-17(15)19(22)20(16)13-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3.
What are the key properties of methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate?
methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate has a molecular weight of 309.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-3-yl)acetate is sourced from PubChem (CID 54110926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).