3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C19H19NO3 — CID 18121374

IUPAC3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-5,7,11H,6,8-10,12-13H2
InChIKeyVNUXYEIVPDHUJD-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.93
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 18121374) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID18121374
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESO=C(CCc1ccc2c(c1)OCO2)N1CCc2ccccc2C1
InChIInChI=1S/C19H19NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-5,7,11H,6,8-10,12-13H2
InChIKeyVNUXYEIVPDHUJD-UHFFFAOYSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-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

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 18108168
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550
3-(1,3-benzodioxol-5-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 16574667
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111831617
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42195492
3-(1,3-benzodioxol-5-yl)-1-(4-benzoylpiperazin-1-yl)propan-1-one
CID 17479881
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
1-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)-4-(2-fluorophenyl)butan-1-one
CID 110607358
2-[2-(1,3-benzodioxol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154746730
3-(1,3-benzodioxol-5-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153065
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 883195
5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpentan-1-one
CID 10468638

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 18121374) is 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCc1ccc2c(c1)OCO2)N1CCc2ccccc2C1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is VNUXYEIVPDHUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c21-19(20-10-9-15-3-1-2-4-16(15)12-20)8-6-14-5-7-17-18(11-14)23-13-22-17/h1-5,7,11H,6,8-10,12-13H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 309.37 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 18121374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).