2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

C22H22N4O4 — CID 91948444

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
SMILESO=C(COCC(=O)N1CCc2ccccc2C1)NCc1nonc1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c27-20(23-12-19-22(25-30-24-19)17-7-2-1-3-8-17)14-29-15-21(28)26-11-10-16-6-4-5-9-18(16)13-26/h1-9H,10-15H2,(H,23,27)
InChIKeyRMEVSPZRQSEQBK-UHFFFAOYSA-N
MW406.44 g/mol
LogP1.95
Rot. Bonds7

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide (PubChem CID 91948444) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
PubChem CID91948444
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
SMILESO=C(COCC(=O)N1CCc2ccccc2C1)NCc1nonc1-c1ccccc1
InChIInChI=1S/C22H22N4O4/c27-20(23-12-19-22(25-30-24-19)17-7-2-1-3-8-17)14-29-15-21(28)26-11-10-16-6-4-5-9-18(16)13-26/h1-9H,10-15H2,(H,23,27)
InChIKeyRMEVSPZRQSEQBK-UHFFFAOYSA-N
XLogP1.95
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]acetyl]amino]-N,N-dimethylpropanamide
CID 91954795
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-(oxolan-2-ylmethyl)acetamide
CID 51362040
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[[4-(morpholin-4-ylmethyl)oxan-4-yl]methyl]acetamide
CID 91957906
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-3-oxopropanamide
CID 108945714
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-3-oxopropanamide
CID 108946846
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
2-(1-azabicyclo[2.2.1]heptan-4-ylmethoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 155397624
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-phenylacetamide
CID 2567857
4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxo-N'-[2-(4-phenylphenoxy)acetyl]butanehydrazide
CID 51362363
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide (CID 91948444) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide is O=C(COCC(=O)N1CCc2ccccc2C1)NCc1nonc1-c1ccccc1.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide?
The InChIKey is RMEVSPZRQSEQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c27-20(23-12-19-22(25-30-24-19)17-7-2-1-3-8-17)14-29-15-21(28)26-11-10-16-6-4-5-9-18(16)13-26/h1-9H,10-15H2,(H,23,27).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide has a molecular weight of 406.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-N-[(4-phenyl-1,2,5-oxadiazol-3-yl)methyl]acetamide is sourced from PubChem (CID 91948444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).