2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide

C27H23N3O4 — CID 121051210

IUPAC2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H23N3O4/c31-26-14-12-23(22-11-13-24-25(15-22)34-19-33-24)28-30(26)18-27(32)29(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-19H2
InChIKeyZCKCIXPERMLJPV-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.87
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide (PubChem CID 121051210) has the molecular formula C27H23N3O4 and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
PubChem CID121051210
Molecular FormulaC27H23N3O4
Molecular Weight453.50 g/mol
Exact Mass453.17
IUPAC Name2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide
SMILESO=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H23N3O4/c31-26-14-12-23(22-11-13-24-25(15-22)34-19-33-24)28-30(26)18-27(32)29(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-19H2
InChIKeyZCKCIXPERMLJPV-UHFFFAOYSA-N
XLogP3.87
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(3-phenylpropyl)acetamide
CID 121051243
N-benzyl-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]-N-ethylacetamide
CID 46923334
6-(1,3-benzodioxol-5-yl)-2-(2-morpholin-4-yl-2-oxoethyl)pyridazin-3-one
CID 7663844
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
6-(1,3-benzodioxol-5-yl)-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051181
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-nitrophenyl)acetamide
CID 7663979
N-benzyl-2-[3-(3,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]-N-methylacetamide
CID 51048621
6-(1,3-benzodioxol-5-yl)-2-(naphthalen-1-ylmethyl)pyridazin-3-one
CID 7663925
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 23612570
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide (CID 121051210) is 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide is O=C(Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide?
The InChIKey is ZCKCIXPERMLJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4/c31-26-14-12-23(22-11-13-24-25(15-22)34-19-33-24)28-30(26)18-27(32)29(16-20-7-3-1-4-8-20)17-21-9-5-2-6-10-21/h1-15H,16-19H2.
What are the key properties of 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide?
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide has a molecular weight of 453.50 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N,N-dibenzylacetamide is sourced from PubChem (CID 121051210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).