tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C23H24N2O4 — CID 10739260

IUPACtert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2ccc(OCc3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C23H24N2O4/c1-23(2,3)29-21(26)14-25-11-10-18-8-9-19(12-20(18)22(25)27)28-15-17-6-4-16(13-24)5-7-17/h4-9,12H,10-11,14-15H2,1-3H3
InChIKeyBEOLKFNUHLHUTB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.48
Rot. Bonds5

About tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 10739260) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID10739260
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Nametert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2ccc(OCc3ccc(C#N)cc3)cc2C1=O
InChIInChI=1S/C23H24N2O4/c1-23(2,3)29-21(26)14-25-11-10-18-8-9-19(12-20(18)22(25)27)28-15-17-6-4-16(13-24)5-7-17/h4-9,12H,10-11,14-15H2,1-3H3
InChIKeyBEOLKFNUHLHUTB-UHFFFAOYSA-N
XLogP3.48
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 10739260) is tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCc2ccc(OCc3ccc(C#N)cc3)cc2C1=O.
What is the InChIKey of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is BEOLKFNUHLHUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-23(2,3)29-21(26)14-25-11-10-18-8-9-19(12-20(18)22(25)27)28-15-17-6-4-16(13-24)5-7-17/h4-9,12H,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 392.46 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 10739260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).