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

C20H18N2O3 — CID 30688378

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3/c21-11-9-16-6-3-4-8-18(16)20(24)25-14-19(23)22-12-10-15-5-1-2-7-17(15)13-22/h1-8H,9-10,12-14H2
InChIKeyGIKDONVKEDUJCT-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.49
Rot. Bonds4

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

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate (PubChem CID 30688378) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
PubChem CID30688378
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate
SMILESN#CCc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H18N2O3/c21-11-9-16-6-3-4-8-18(16)20(24)25-14-19(23)22-12-10-15-5-1-2-7-17(15)13-22/h1-8H,9-10,12-14H2
InChIKeyGIKDONVKEDUJCT-UHFFFAOYSA-N
XLogP2.49
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate with MolForge

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-benzylbenzoate
CID 7382445
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 2-(cyanomethyl)benzoate
CID 30656430
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2592617
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2505047
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803650
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-nitrobenzoate
CID 2502123
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanenitrile
CID 82113579
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate (CID 30688378) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate is N#CCc1ccccc1C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate?
The InChIKey is GIKDONVKEDUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c21-11-9-16-6-3-4-8-18(16)20(24)25-14-19(23)22-12-10-15-5-1-2-7-17(15)13-22/h1-8H,9-10,12-14H2.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(cyanomethyl)benzoate has a molecular weight of 334.38 g/mol, XLogP of 2.49, 4 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] 2-(cyanomethyl)benzoate is sourced from PubChem (CID 30688378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).