3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride

C21H24ClN3O3 — CID 126782886

IUPAC3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C21H23N3O3.ClH/c22-18(13-15-5-2-1-3-6-15)20(25)23-10-9-17-16(14-23)7-4-8-19(17)24-11-12-27-21(24)26;/h1-8,18H,9-14,22H2;1H
InChIKeyATRPNDIPPIHJKB-UHFFFAOYSA-N
MW401.89 g/mol
LogP2.52
Rot. Bonds4

About 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride

3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 126782886) has the molecular formula C21H24ClN3O3 and a molecular weight of 401.89 g/mol. Its IUPAC name is 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID126782886
Molecular FormulaC21H24ClN3O3
Molecular Weight401.89 g/mol
Exact Mass401.15
IUPAC Name3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C21H23N3O3.ClH/c22-18(13-15-5-2-1-3-6-15)20(25)23-10-9-17-16(14-23)7-4-8-19(17)24-11-12-27-21(24)26;/h1-8,18H,9-14,22H2;1H
InChIKeyATRPNDIPPIHJKB-UHFFFAOYSA-N
XLogP2.52
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride with MolForge

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Related Compounds

3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75495706
(2S)-2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 119312746
3-[2-(5-methyl-1-pentan-3-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119043296
3-[2-(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042181
(2S)-2-amino-1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 75429802
3-[2-[2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]acetyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 97079103
3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042061
N-[2-[(2S)-2-amino-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 23650840
3-[2-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 24710591
2-amino-1-(1,4-oxazepan-4-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295495

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride (CID 126782886) is 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride is Cl.NC(Cc1ccccc1)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1.
What is the InChIKey of 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is ATRPNDIPPIHJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3.ClH/c22-18(13-15-5-2-1-3-6-15)20(25)23-10-9-17-16(14-23)7-4-8-19(17)24-11-12-27-21(24)26;/h1-8,18H,9-14,22H2;1H.
What are the key properties of 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride?
3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 401.89 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 126782886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).