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

C22H23NO3 — CID 110616125

IUPAC3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)C1CC1)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C22H23NO3/c24-22(12-19(16-6-7-16)15-4-2-1-3-5-15)23-9-8-17-10-20-21(26-14-25-20)11-18(17)13-23/h1-5,10-11,16,19H,6-9,12-14H2
InChIKeyAYTSFBNJGRXNKJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.88
Rot. Bonds4

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

3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one (PubChem CID 110616125) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
PubChem CID110616125
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one
SMILESO=C(CC(c1ccccc1)C1CC1)N1CCc2cc3c(cc2C1)OCO3
InChIInChI=1S/C22H23NO3/c24-22(12-19(16-6-7-16)15-4-2-1-3-5-15)23-9-8-17-10-20-21(26-14-25-20)11-18(17)13-23/h1-5,10-11,16,19H,6-9,12-14H2
InChIKeyAYTSFBNJGRXNKJ-UHFFFAOYSA-N
XLogP3.88
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1-benzoylpiperidin-4-yl)-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110616130
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3,3-dimethylbutan-1-one
CID 110409632
(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
N-cyclopropyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110616138
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3R)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one
CID 26333026
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
1-[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-3,3-diphenylpropan-1-one
CID 121163684
N-(oxan-4-yl)-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline-6-carboxamide
CID 110607356
1-(3-cyclopropyl-3-phenylpropanoyl)-2,3-dihydroquinolin-4-one
CID 110618352

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one?
The IUPAC name of 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one (CID 110616125) is 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one?
The canonical SMILES for 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one is O=C(CC(c1ccccc1)C1CC1)N1CCc2cc3c(cc2C1)OCO3.
What is the InChIKey of 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one?
The InChIKey is AYTSFBNJGRXNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(12-19(16-6-7-16)15-4-2-1-3-5-15)23-9-8-17-10-20-21(26-14-25-20)11-18(17)13-23/h1-5,10-11,16,19H,6-9,12-14H2.
What are the key properties of 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one?
3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one has a molecular weight of 349.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-3-phenylpropan-1-one is sourced from PubChem (CID 110616125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).