tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

C24H26N2O4 — CID 10763865

IUPACtert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(OCCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)16-26-12-10-19-14-20(8-9-21(19)23(26)28)29-13-11-17-4-6-18(15-25)7-5-17/h4-9,14H,10-13,16H2,1-3H3
InChIKeyPTCAYSQHDHQGME-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate

tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (PubChem CID 10763865) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
PubChem CID10763865
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Nametert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2cc(OCCc3ccc(C#N)cc3)ccc2C1=O
InChIInChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)16-26-12-10-19-14-20(8-9-21(19)23(26)28)29-13-11-17-4-6-18(15-25)7-5-17/h4-9,14H,10-13,16H2,1-3H3
InChIKeyPTCAYSQHDHQGME-UHFFFAOYSA-N
XLogP3.52
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10811316
tert-butyl 2-[7-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10739260
tert-butyl 2-[6-[2-(4-carbamothioylphenyl)ethynyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 10574157
tert-butyl N-[(Z)-2-[[2-(4-cyanophenyl)-1-oxo-3,4-dihydroisoquinolin-6-yl]oxymethyl]-3-fluoroprop-2-enyl]carbamate
CID 155349003
tert-butyl 2-[7-[[4-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]methoxy]-1-oxo-4,5-dihydro-3H-2-benzazepin-2-yl]acetate
CID 10577968
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 10783789
butyl 3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]octanoate
CID 152590410
4-[3-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-6-yl)oxy]propyl]benzonitrile
CID 59158792
ethyl 2-[6-[(3-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 69037826
6-[(1-oxo-2-pentyl-3,4-dihydroisoquinolin-6-yl)oxy]pyridine-3-carbonitrile
CID 68784945
ethyl 2-[6-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate
CID 142613401
3-[6-[(4-cyanophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-6-ethoxyhexanoic acid
CID 69037843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate (CID 10763865) is tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCc2cc(OCCc3ccc(C#N)cc3)ccc2C1=O.
What is the InChIKey of tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
The InChIKey is PTCAYSQHDHQGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2,3)30-22(27)16-26-12-10-19-14-20(8-9-21(19)23(26)28)29-13-11-17-4-6-18(15-25)7-5-17/h4-9,14H,10-13,16H2,1-3H3.
What are the key properties of tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate?
tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate has a molecular weight of 406.48 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-(4-cyanophenyl)ethoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]acetate is sourced from PubChem (CID 10763865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).