[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C22H20N4O3 — CID 109120358

IUPAC[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(NCc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20N4O3/c27-22(26-10-9-16-3-1-2-4-17(16)13-26)18-6-8-21(25-24-18)23-12-15-5-7-19-20(11-15)29-14-28-19/h1-8,11H,9-10,12-14H2,(H,23,25)
InChIKeyYETMYWLXXUUGRJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.02
Rot. Bonds4

About [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109120358) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109120358
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(NCc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C22H20N4O3/c27-22(26-10-9-16-3-1-2-4-17(16)13-26)18-6-8-21(25-24-18)23-12-15-5-7-19-20(11-15)29-14-28-19/h1-8,11H,9-10,12-14H2,(H,23,25)
InChIKeyYETMYWLXXUUGRJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone 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

[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121897
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
[5-(1,3-benzodioxol-5-ylmethylamino)-3-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109234647
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxamide
CID 79006050
methyl 6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylate
CID 60757560
[6-(tert-butylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121833
3-(1,3-benzodioxol-5-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 18121374
6-(1,3-benzodioxol-5-ylmethylamino)-N-cyclohexylpyridazine-3-carboxamide
CID 109113004
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112860338
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxamide
CID 109136651
3,4-dihydro-1H-isoquinolin-2-yl-[6-(oxolan-2-ylmethylamino)pyridazin-3-yl]methanone
CID 109114824
2-(1,3-benzodioxol-5-yl)-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 162625550

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109120358) is [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(NCc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is YETMYWLXXUUGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c27-22(26-10-9-16-3-1-2-4-17(16)13-26)18-6-8-21(25-24-18)23-12-15-5-7-19-20(11-15)29-14-28-19/h1-8,11H,9-10,12-14H2,(H,23,25).
What are the key properties of [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 388.43 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109120358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).