methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate

C23H21NO5 — CID 2151977

IUPACmethyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccccc2)C3=O)o1
InChIInChI=1S/C23H21NO5/c1-27-23(26)21-11-10-17(29-21)15-28-20-9-5-8-19-18(20)12-13-24(22(19)25)14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3
InChIKeyIOWMBBOMZUTBSK-UHFFFAOYSA-N
MW391.42 g/mol
LogP3.84
Rot. Bonds6

About methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate

methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate (PubChem CID 2151977) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
PubChem CID2151977
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namemethyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccccc2)C3=O)o1
InChIInChI=1S/C23H21NO5/c1-27-23(26)21-11-10-17(29-21)15-28-20-9-5-8-19-18(20)12-13-24(22(19)25)14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3
InChIKeyIOWMBBOMZUTBSK-UHFFFAOYSA-N
XLogP3.84
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate (CID 2151977) is methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate is COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccccc2)C3=O)o1.
What is the InChIKey of methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
The InChIKey is IOWMBBOMZUTBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-23(26)21-11-10-17(29-21)15-28-20-9-5-8-19-18(20)12-13-24(22(19)25)14-16-6-3-2-4-7-16/h2-11H,12-15H2,1H3.
What are the key properties of methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate?
methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)oxymethyl]furan-2-carboxylate is sourced from PubChem (CID 2151977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).