2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

C27H31N5O3 — CID 55617886

IUPAC2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1
InChIInChI=1S/C27H31N5O3/c1-19-7-3-5-9-22(19)27-28-25(35-29-27)18-30-13-15-31(16-14-30)26(34)17-24-23-10-6-4-8-21(23)11-12-32(24)20(2)33/h3-10,24H,11-18H2,1-2H3
InChIKeyRIHVIUCHPFBAHY-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.23
Rot. Bonds5

About 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 55617886) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
PubChem CID55617886
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1
InChIInChI=1S/C27H31N5O3/c1-19-7-3-5-9-22(19)27-28-25(35-29-27)18-30-13-15-31(16-14-30)26(34)17-24-23-10-6-4-8-21(23)11-12-32(24)20(2)33/h3-10,24H,11-18H2,1-2H3
InChIKeyRIHVIUCHPFBAHY-UHFFFAOYSA-N
XLogP3.23
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]ethanone
CID 75463643
1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenoxyethanone
CID 37088185
(1S)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95303271
5-(4-bromophenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]pentan-1-one
CID 55853353
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 134044511
methyl 2-[3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-3-oxopropyl]sulfanylacetate
CID 56568035
3-[2-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-oxoethyl]-3H-2-benzofuran-1-one
CID 42934980
methyl 2-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]acetate
CID 34552390
3-(2,5-dimethoxyphenyl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 37091333
(3-iodophenyl)-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 39586517
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
2-[4-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55414928

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone (CID 55617886) is 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCc2ccccc2C1CC(=O)N1CCN(Cc2nc(-c3ccccc3C)no2)CC1.
What is the InChIKey of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is RIHVIUCHPFBAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-19-7-3-5-9-22(19)27-28-25(35-29-27)18-30-13-15-31(16-14-30)26(34)17-24-23-10-6-4-8-21(23)11-12-32(24)20(2)33/h3-10,24H,11-18H2,1-2H3.
What are the key properties of 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone?
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 473.58 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55617886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).