(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one

C20H19NO3 — CID 110616132

IUPAC(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H19NO3/c1-14(9-15-5-3-2-4-6-15)20(22)21-8-7-16-10-18-19(24-13-23-18)11-17(16)12-21/h2-6,9-11H,7-8,12-13H2,1H3/b14-9+
InChIKeyOROMIPZZKZSOQT-NTEUORMPSA-N
MW321.38 g/mol
LogP3.40
Rot. Bonds2

About (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one

(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one (PubChem CID 110616132) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
PubChem CID110616132
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C20H19NO3/c1-14(9-15-5-3-2-4-6-15)20(22)21-8-7-16-10-18-19(24-13-23-18)11-17(16)12-21/h2-6,9-11H,7-8,12-13H2,1H3/b14-9+
InChIKeyOROMIPZZKZSOQT-NTEUORMPSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
CID 110409632
3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
CID 110616125
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbut-2-en-1-one
CID 11264387
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
(1-benzoylpiperidin-4-yl)-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110616130
1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
CID 110607362
N-cyclopropyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616138
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[4-(dimethylamino)phenyl]methanone
CID 110661408
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanone
CID 110607338
(E)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-3-thiophen-2-ylprop-2-en-1-one
CID 110298524

Frequently Asked Questions

What is the IUPAC name of (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one (CID 110616132) is (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)N1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one?
The InChIKey is OROMIPZZKZSOQT-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19NO3/c1-14(9-15-5-3-2-4-6-15)20(22)21-8-7-16-10-18-19(24-13-23-18)11-17(16)12-21/h2-6,9-11H,7-8,12-13H2,1H3/b14-9+.
What are the key properties of (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one?
(E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-2-methyl-3-phenylprop-2-en-1-one is sourced from PubChem (CID 110616132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).