(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate

C16H15NO5 — CID 14184483

IUPAC(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)C1=CCC(=O)N1CC2
InChIInChI=1S/C16H15NO5/c1-9(18)21-14-7-11-5-6-17-13(3-4-16(17)20)12(11)8-15(14)22-10(2)19/h3,7-8H,4-6H2,1-2H3
InChIKeyJQEUQAKVONAPIA-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.67
Rot. Bonds2

About (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate

(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate (PubChem CID 14184483) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate.

Molecular Properties

Compound Name(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate
PubChem CID14184483
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate
SMILESCC(=O)Oc1cc2c(cc1OC(C)=O)C1=CCC(=O)N1CC2
InChIInChI=1S/C16H15NO5/c1-9(18)21-14-7-11-5-6-17-13(3-4-16(17)20)12(11)8-15(14)22-10(2)19/h3,7-8H,4-6H2,1-2H3
InChIKeyJQEUQAKVONAPIA-UHFFFAOYSA-N
XLogP1.67
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8,10-dimethoxy-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-3-one
CID 46918660
(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate
CID 15223140
2-(4-fluorophenyl)-9,10-dimethoxy-2,3,6,7-tetrahydrobenzo[a]quinolizin-4-one
CID 4909570
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(1'R,2S)-8,9-dimethoxy-3-oxospiro[5,6-dihydropyrrolo[2,1-a]isoquinoline-2,2'-cyclohexane]-1'-carboxylic acid
CID 139038332
(4-oxocyclohexen-1-yl) acetate
CID 175199899
2-(1-acetyl-8,9-dimethoxy-2-methyl-3-oxo-5,6-dihydropyrrolo[2,1-a]isoquinolin-2-yl)acetic acid
CID 11057471
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807
[2-(2,3-dihydroindol-1-yl)-7-fluoro-1,3-benzoxazol-6-yl] acetate
CID 70042439
(8-oxo-6,7-dihydro-5H-naphthalen-1-yl) acetate
CID 15503046
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
CID 91747922

Frequently Asked Questions

What is the IUPAC name of (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate?
The IUPAC name of (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate (CID 14184483) is (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate.
What is the SMILES notation for (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate?
The canonical SMILES for (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate is CC(=O)Oc1cc2c(cc1OC(C)=O)C1=CCC(=O)N1CC2.
What is the InChIKey of (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate?
The InChIKey is JQEUQAKVONAPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-9(18)21-14-7-11-5-6-17-13(3-4-16(17)20)12(11)8-15(14)22-10(2)19/h3,7-8H,4-6H2,1-2H3.
What are the key properties of (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate?
(9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate has a molecular weight of 301.30 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-acetyloxy-3-oxo-5,6-dihydro-2H-pyrrolo[2,1-a]isoquinolin-8-yl) acetate is sourced from PubChem (CID 14184483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).