[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

C22H19N3O6 — CID 42972197

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O6/c1-14(21(27)23-16-7-9-18-19(11-16)30-13-29-18)31-22(28)17-8-10-20(26)25(24-17)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,23,27)
InChIKeyMSCBWVXLFDBZLT-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.20
Rot. Bonds6

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 42972197) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID42972197
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESCC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C22H19N3O6/c1-14(21(27)23-16-7-9-18-19(11-16)30-13-29-18)31-22(28)17-8-10-20(26)25(24-17)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,23,27)
InChIKeyMSCBWVXLFDBZLT-UHFFFAOYSA-N
XLogP2.20
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2103722
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874733
[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 4828798
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654596
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 4238793
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 5114611
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874730
N-(6-acetyl-1,3-benzodioxol-5-yl)-1-benzyl-6-oxopyridazine-3-carboxamide
CID 42994663
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065065
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3,3-diphenylpropanoate
CID 7795335

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 42972197) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is CC(OC(=O)c1ccc(=O)n(Cc2ccccc2)n1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is MSCBWVXLFDBZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-14(21(27)23-16-7-9-18-19(11-16)30-13-29-18)31-22(28)17-8-10-20(26)25(24-17)12-15-5-3-2-4-6-15/h2-11,14H,12-13H2,1H3,(H,23,27).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 421.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 42972197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).