(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate

C20H17NO5 — CID 14791796

IUPAC(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(-c3ccccc3)c(C)[nH]c(=O)c2c1
InChIInChI=1S/C20H17NO5/c1-11-18(14-7-5-4-6-8-14)19-16(20(24)21-11)9-15(25-12(2)22)10-17(19)26-13(3)23/h4-10H,1-3H3,(H,21,24)
InChIKeyOUCWZPVXFCTLIU-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.35
Rot. Bonds3

About (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate

(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate (PubChem CID 14791796) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate.

Molecular Properties

Compound Name(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate
PubChem CID14791796
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate
SMILESCC(=O)Oc1cc(OC(C)=O)c2c(-c3ccccc3)c(C)[nH]c(=O)c2c1
InChIInChI=1S/C20H17NO5/c1-11-18(14-7-5-4-6-8-14)19-16(20(24)21-11)9-15(25-12(2)22)10-17(19)26-13(3)23/h4-10H,1-3H3,(H,21,24)
InChIKeyOUCWZPVXFCTLIU-UHFFFAOYSA-N
XLogP3.35
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate?
The IUPAC name of (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate (CID 14791796) is (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate.
What is the SMILES notation for (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate?
The canonical SMILES for (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate is CC(=O)Oc1cc(OC(C)=O)c2c(-c3ccccc3)c(C)[nH]c(=O)c2c1.
What is the InChIKey of (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate?
The InChIKey is OUCWZPVXFCTLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-11-18(14-7-5-4-6-8-14)19-16(20(24)21-11)9-15(25-12(2)22)10-17(19)26-13(3)23/h4-10H,1-3H3,(H,21,24).
What are the key properties of (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate?
(5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate has a molecular weight of 351.36 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyloxy-3-methyl-1-oxo-4-phenyl-2H-isoquinolin-7-yl) acetate is sourced from PubChem (CID 14791796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).