N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide

C22H23N3O5 — CID 12005508

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
SMILESCOc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1
InChIInChI=1S/C22H23N3O5/c1-28-17-5-3-16(4-6-17)18-7-9-22(27)25(24-18)11-10-21(26)23-13-15-2-8-19-20(12-15)30-14-29-19/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,23,26)
InChIKeyJUBBUTZNQYRYDG-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.46
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide (PubChem CID 12005508) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
PubChem CID12005508
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide
SMILESCOc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1
InChIInChI=1S/C22H23N3O5/c1-28-17-5-3-16(4-6-17)18-7-9-22(27)25(24-18)11-10-21(26)23-13-15-2-8-19-20(12-15)30-14-29-19/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,23,26)
InChIKeyJUBBUTZNQYRYDG-UHFFFAOYSA-N
XLogP2.46
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide (CID 12005508) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide is COc1ccc(C2=NN(CCC(=O)NCc3ccc4c(c3)OCO4)C(=O)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide?
The InChIKey is JUBBUTZNQYRYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-28-17-5-3-16(4-6-17)18-7-9-22(27)25(24-18)11-10-21(26)23-13-15-2-8-19-20(12-15)30-14-29-19/h2-6,8,12H,7,9-11,13-14H2,1H3,(H,23,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide has a molecular weight of 409.44 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-methoxyphenyl)-6-oxo-4,5-dihydropyridazin-1-yl]propanamide is sourced from PubChem (CID 12005508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).