1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one

C16H21NO3 — CID 110409632

IUPAC1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C16H21NO3/c1-16(2,3)8-15(18)17-5-4-11-6-13-14(20-10-19-13)7-12(11)9-17/h6-7H,4-5,8-10H2,1-3H3
InChIKeyBQGGDFIPVLIORK-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.74
Rot. Bonds1

About 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one

1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one (PubChem CID 110409632) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
PubChem CID110409632
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C16H21NO3/c1-16(2,3)8-15(18)17-5-4-11-6-13-14(20-10-19-13)7-12(11)9-17/h6-7H,4-5,8-10H2,1-3H3
InChIKeyBQGGDFIPVLIORK-UHFFFAOYSA-N
XLogP2.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

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
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
1-(2-chlorophenyl)-4-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butane-1,4-dione
CID 110607362
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
N-(2-methoxyethyl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616139
N-cyclopropyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616138
(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
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[4-(dimethylamino)phenyl]methanone
CID 110661408
3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
CID 110616125
2-(4-methoxyphenyl)-1-(3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)ethanone
CID 110647096
3,3-dimethyl-1-(7-piperidin-1-ylsulfonyl-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 110644483
N-(oxan-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110607356

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one (CID 110409632) is 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one?
The InChIKey is BQGGDFIPVLIORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)8-15(18)17-5-4-11-6-13-14(20-10-19-13)7-12(11)9-17/h6-7H,4-5,8-10H2,1-3H3.
What are the key properties of 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one?
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110409632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).