3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C16H21N3O3 — CID 75495706

IUPAC3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H](N)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C16H21N3O3/c1-2-13(17)15(20)18-7-6-12-11(10-18)4-3-5-14(12)19-8-9-22-16(19)21/h3-5,13H,2,6-10,17H2,1H3/t13-/m0/s1
InChIKeyWPGYZTIPXQQANV-ZDUSSCGKSA-N
MW303.36 g/mol
LogP1.27
Rot. Bonds3

About 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 75495706) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID75495706
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCC[C@H](N)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1
InChIInChI=1S/C16H21N3O3/c1-2-13(17)15(20)18-7-6-12-11(10-18)4-3-5-14(12)19-8-9-22-16(19)21/h3-5,13H,2,6-10,17H2,1H3/t13-/m0/s1
InChIKeyWPGYZTIPXQQANV-ZDUSSCGKSA-N
XLogP1.27
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

3-[2-(2-amino-3-phenylpropanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one;hydrochloride
CID 126782886
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
3-[2-(1-tert-butyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 119042061
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-(6-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 75509881
N-methyl-2-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325201
5-chloro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-3-carboxamide
CID 133325177
3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
CID 71988759
2-fluoro-6-[5-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]benzonitrile
CID 133325236
2-amino-1-(5-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120988244
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 75495706) is 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is CC[C@H](N)C(=O)N1CCc2c(cccc2N2CCOC2=O)C1.
What is the InChIKey of 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is WPGYZTIPXQQANV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-2-13(17)15(20)18-7-6-12-11(10-18)4-3-5-14(12)19-8-9-22-16(19)21/h3-5,13H,2,6-10,17H2,1H3/t13-/m0/s1.
What are the key properties of 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2S)-2-aminobutanoyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 75495706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).