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[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate

C19H19NO4 — CID 7797918

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1ccccc1O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4/c1-13(24-19(23)16-8-4-5-9-17(16)21)18(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,13,21H,10-12H2,1H3/t13-/m1/s1
InChIKeyXDOYPPSKBKEFLM-CYBMUJFWSA-N
MW325.36 g/mol
LogP2.52
Rot. Bonds3

About [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate

[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 7797918) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID7797918
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@@H](OC(=O)c1ccccc1O)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO4/c1-13(24-19(23)16-8-4-5-9-17(16)21)18(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,13,21H,10-12H2,1H3/t13-/m1/s1
InChIKeyXDOYPPSKBKEFLM-CYBMUJFWSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 7797918) is [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate is C[C@@H](OC(=O)c1ccccc1O)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is XDOYPPSKBKEFLM-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(24-19(23)16-8-4-5-9-17(16)21)18(22)20-11-10-14-6-2-3-7-15(14)12-20/h2-9,13,21H,10-12H2,1H3/t13-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate?
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 325.36 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 7797918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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