3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

C23H23N3O6 — CID 51366122

IUPAC3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c(OC)c1
InChIInChI=1S/C23H23N3O6/c1-29-17-5-3-16(20(12-17)30-2)13-24-22(27)9-10-26-23(28)8-6-18(25-26)15-4-7-19-21(11-15)32-14-31-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,27)
InChIKeyKRMBMRGRMVNRCJ-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.36
Rot. Bonds8

About 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide

3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (PubChem CID 51366122) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
PubChem CID51366122
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c(OC)c1
InChIInChI=1S/C23H23N3O6/c1-29-17-5-3-16(20(12-17)30-2)13-24-22(27)9-10-26-23(28)8-6-18(25-26)15-4-7-19-21(11-15)32-14-31-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,27)
InChIKeyKRMBMRGRMVNRCJ-UHFFFAOYSA-N
XLogP2.36
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 5156989
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 7664012
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 121051229
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(2-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 645271
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 41376463
6-(1,3-benzodioxol-5-yl)-2-[2-(diethylamino)ethyl]pyridazin-3-one
CID 7664039
N-[(4-methoxyphenyl)methyl]-4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885202
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 3224491
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[2-(6-oxopyridazin-1-yl)ethyl]acetamide
CID 121051226
N-[(2-chlorophenyl)methyl]-4-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]butanamide
CID 16885126
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 121051180

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide (CID 51366122) is 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CCn2nc(-c3ccc4c(c3)OCO4)ccc2=O)c(OC)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
The InChIKey is KRMBMRGRMVNRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-29-17-5-3-16(20(12-17)30-2)13-24-22(27)9-10-26-23(28)8-6-18(25-26)15-4-7-19-21(11-15)32-14-31-19/h3-8,11-12H,9-10,13-14H2,1-2H3,(H,24,27).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide?
3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide has a molecular weight of 437.45 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-[(2,4-dimethoxyphenyl)methyl]propanamide is sourced from PubChem (CID 51366122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).