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

C21H18N4O3 — CID 109121897

IUPAC[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Nc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N4O3/c26-21(25-10-9-14-3-1-2-4-15(14)12-25)17-6-8-20(24-23-17)22-16-5-7-18-19(11-16)28-13-27-18/h1-8,11H,9-10,12-13H2,(H,22,24)
InChIKeyNJXATNKAKXVJIT-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.15
Rot. Bonds3

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

[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 109121897) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID109121897
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1ccc(Nc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1
InChIInChI=1S/C21H18N4O3/c26-21(25-10-9-14-3-1-2-4-15(14)12-25)17-6-8-20(24-23-17)22-16-5-7-18-19(11-16)28-13-27-18/h1-8,11H,9-10,12-13H2,(H,22,24)
InChIKeyNJXATNKAKXVJIT-UHFFFAOYSA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(1,3-benzodioxol-5-ylmethylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109120358
[4-(1,3-benzodioxol-5-ylamino)-2-pyridinyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109213829
1-[3-[[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyridazin-3-yl]amino]phenyl]ethanone
CID 109121887
[6-(tert-butylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121833
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113465
6-(1,3-benzodioxol-5-ylamino)-N-propylpyridazine-3-carboxamide
CID 109109368
[6-(cycloheptylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 109121834
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 113050244
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873895
6-(1,3-benzodioxol-5-ylamino)-N-[3-(dimethylamino)propyl]pyridazine-3-carboxamide
CID 109116094
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
N-[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-2-chlorobenzamide
CID 113050240

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 109121897) is [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1ccc(Nc2ccc3c(c2)OCO3)nn1)N1CCc2ccccc2C1.
What is the InChIKey of [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is NJXATNKAKXVJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-21(25-10-9-14-3-1-2-4-15(14)12-25)17-6-8-20(24-23-17)22-16-5-7-18-19(11-16)28-13-27-18/h1-8,11H,9-10,12-13H2,(H,22,24).
What are the key properties of [6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[6-(1,3-benzodioxol-5-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 374.40 g/mol, XLogP of 3.15, 3 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-ylamino)pyridazin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 109121897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).