[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate

C14H16N2O3 — CID 59515825

IUPAC[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15/h3-7,9H,8,15H2,1-2H3/t9-/m1/s1
InChIKeyWZFQVPBLGBGXSN-SECBINFHSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds3

About [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate

[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate (PubChem CID 59515825) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
PubChem CID59515825
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate
SMILESCC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O
InChIInChI=1S/C14H16N2O3/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15/h3-7,9H,8,15H2,1-2H3/t9-/m1/s1
InChIKeyWZFQVPBLGBGXSN-SECBINFHSA-N
XLogP1.71
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate?
The IUPAC name of [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate (CID 59515825) is [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate.
What is the SMILES notation for [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate?
The canonical SMILES for [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate is CC(=O)OC[C@@H](C)n1ccc2c(N)cccc2c1=O.
What is the InChIKey of [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate?
The InChIKey is WZFQVPBLGBGXSN-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(8-19-10(2)17)16-7-6-11-12(14(16)18)4-3-5-13(11)15/h3-7,9H,8,15H2,1-2H3/t9-/m1/s1.
What are the key properties of [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate?
[(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate has a molecular weight of 260.29 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(5-amino-1-oxoisoquinolin-2-yl)propyl] acetate is sourced from PubChem (CID 59515825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).