[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid

C20H25BN2O3 — CID 142595860

IUPAC[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid
SMILESCc1ccc2c(c1)CN(CC(=O)NC(Cc1ccccc1)B(O)O)CC2
InChIInChI=1S/C20H25BN2O3/c1-15-7-8-17-9-10-23(13-18(17)11-15)14-20(24)22-19(21(25)26)12-16-5-3-2-4-6-16/h2-8,11,19,25-26H,9-10,12-14H2,1H3,(H,22,24)
InChIKeyMXXOZZAZIYBNDR-UHFFFAOYSA-N
MW352.24 g/mol
LogP1.09
Rot. Bonds6

About [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid

[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid (PubChem CID 142595860) has the molecular formula C20H25BN2O3 and a molecular weight of 352.24 g/mol. Its IUPAC name is [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid
PubChem CID142595860
Molecular FormulaC20H25BN2O3
Molecular Weight352.24 g/mol
Exact Mass352.20
IUPAC Name[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid
SMILESCc1ccc2c(c1)CN(CC(=O)NC(Cc1ccccc1)B(O)O)CC2
InChIInChI=1S/C20H25BN2O3/c1-15-7-8-17-9-10-23(13-18(17)11-15)14-20(24)22-19(21(25)26)12-16-5-3-2-4-6-16/h2-8,11,19,25-26H,9-10,12-14H2,1H3,(H,22,24)
InChIKeyMXXOZZAZIYBNDR-UHFFFAOYSA-N
XLogP1.09
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid with MolForge

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Related Compounds

2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82279778
ethane;2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 171523229
2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8593487
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
2-(hydroxyamino)-N-[(2S)-1-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]acetamide
CID 138652155
N-benzyl-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4905131
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)acetamide
CID 6458103
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
2-(2,3-dihydroindol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8704361
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid (CID 142595860) is [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid is Cc1ccc2c(c1)CN(CC(=O)NC(Cc1ccccc1)B(O)O)CC2.
What is the InChIKey of [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid?
The InChIKey is MXXOZZAZIYBNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O3/c1-15-7-8-17-9-10-23(13-18(17)11-15)14-20(24)22-19(21(25)26)12-16-5-3-2-4-6-16/h2-8,11,19,25-26H,9-10,12-14H2,1H3,(H,22,24).
What are the key properties of [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid?
[1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 352.24 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 142595860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).