[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C20H22N4O6 — CID 55449781

IUPAC[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCc2cccc(COC(=O)C3=NN(C)C(=O)CC3)c2)CCC1=O
InChIInChI=1S/C20H22N4O6/c1-23-17(25)8-6-15(21-23)19(27)29-11-13-4-3-5-14(10-13)12-30-20(28)16-7-9-18(26)24(2)22-16/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyYBLSHHMYGURKMX-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.99
Rot. Bonds6

About [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 55449781) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID55449781
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Name[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCc2cccc(COC(=O)C3=NN(C)C(=O)CC3)c2)CCC1=O
InChIInChI=1S/C20H22N4O6/c1-23-17(25)8-6-15(21-23)19(27)29-11-13-4-3-5-14(10-13)12-30-20(28)16-7-9-18(26)24(2)22-16/h3-5,10H,6-9,11-12H2,1-2H3
InChIKeyYBLSHHMYGURKMX-UHFFFAOYSA-N
XLogP0.99
TPSA117.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 55449781) is [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CN1N=C(C(=O)OCc2cccc(COC(=O)C3=NN(C)C(=O)CC3)c2)CCC1=O.
What is the InChIKey of [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is YBLSHHMYGURKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-23-17(25)8-6-15(21-23)19(27)29-11-13-4-3-5-14(10-13)12-30-20(28)16-7-9-18(26)24(2)22-16/h3-5,10H,6-9,11-12H2,1-2H3.
What are the key properties of [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
[3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)oxymethyl]phenyl]methyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 55449781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).