2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C22H25N5O4 — CID 52897586

IUPAC2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cn1nc(-n3nc(C)cc3C)ccc1=O)CC2
InChIInChI=1S/C22H25N5O4/c1-14-9-15(2)27(23-14)20-5-6-21(28)26(24-20)13-22(29)25-8-7-16-10-18(30-3)19(31-4)11-17(16)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyPJVCLGSITWFFPY-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.65
Rot. Bonds5

About 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 52897586) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID52897586
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cn1nc(-n3nc(C)cc3C)ccc1=O)CC2
InChIInChI=1S/C22H25N5O4/c1-14-9-15(2)27(23-14)20-5-6-21(28)26(24-20)13-22(29)25-8-7-16-10-18(30-3)19(31-4)11-17(16)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyPJVCLGSITWFFPY-UHFFFAOYSA-N
XLogP1.65
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

6-cyclopropyl-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 122278526
2-[[4-amino-5-(3,5-dimethylpyrazol-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55426600
6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
CID 121051227
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
CID 90517683
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-ethylpyridazin-3-one
CID 121066932
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-ethylacetamide
CID 90517813
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-propylpyridazin-3-one
CID 38209008
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-ethyltetrazol-1-yl)ethanone
CID 56818213
3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-propan-2-ylpyrimidin-4-one
CID 121063983
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(4-methylphenyl)acetamide
CID 90517737

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 52897586) is 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-n3nc(C)cc3C)ccc1=O)CC2.
What is the InChIKey of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is PJVCLGSITWFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-14-9-15(2)27(23-14)20-5-6-21(28)26(24-20)13-22(29)25-8-7-16-10-18(30-3)19(31-4)11-17(16)12-25/h5-6,9-11H,7-8,12-13H2,1-4H3.
What are the key properties of 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 423.47 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 52897586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).