[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate

C19H16N2O3 — CID 2592617

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H16N2O3/c20-11-14-5-7-16(8-6-14)19(23)24-13-18(22)21-10-9-15-3-1-2-4-17(15)12-21/h1-8H,9-10,12-13H2
InChIKeyIALSPLGQBNASON-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.30
Rot. Bonds3

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate (PubChem CID 2592617) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
PubChem CID2592617
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H16N2O3/c20-11-14-5-7-16(8-6-14)19(23)24-13-18(22)21-10-9-15-3-1-2-4-17(15)12-21/h1-8H,9-10,12-13H2
InChIKeyIALSPLGQBNASON-UHFFFAOYSA-N
XLogP2.30
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706321
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30688378
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(morpholin-4-ylmethyl)benzoate
CID 7769284
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanylmethyl]benzonitrile
CID 51168790
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 2359177
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 2588626

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate (CID 2592617) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate is N#Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc3C2)cc1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate?
The InChIKey is IALSPLGQBNASON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-11-14-5-7-16(8-6-14)19(23)24-13-18(22)21-10-9-15-3-1-2-4-17(15)12-21/h1-8H,9-10,12-13H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate has a molecular weight of 320.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate is sourced from PubChem (CID 2592617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).