[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

C22H22N4O7 — CID 30367441

IUPAC[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C22H22N4O7/c1-26-22(30)15-7-5-4-6-14(15)16(25-26)11-20(28)33-12-19(27)23-24-21(29)13-8-9-17(31-2)18(10-13)32-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyKJCXYALITMDWDI-UHFFFAOYSA-N
MW454.44 g/mol
LogP0.50
Rot. Bonds7

About [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (PubChem CID 30367441) has the molecular formula C22H22N4O7 and a molecular weight of 454.44 g/mol. Its IUPAC name is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
PubChem CID30367441
Molecular FormulaC22H22N4O7
Molecular Weight454.44 g/mol
Exact Mass454.15
IUPAC Name[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
SMILESCOc1ccc(C(=O)NNC(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC
InChIInChI=1S/C22H22N4O7/c1-26-22(30)15-7-5-4-6-14(15)16(25-26)11-20(28)33-12-19(27)23-24-21(29)13-8-9-17(31-2)18(10-13)32-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29)
InChIKeyKJCXYALITMDWDI-UHFFFAOYSA-N
XLogP0.50
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 55309023
(5-fluoro-2-methoxyphenyl)methyl 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375750
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627574
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627636
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 2486593
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375792
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705765
3-methoxy-N'-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]-4-propoxybenzohydrazide
CID 24514993
3,4-dimethoxy-N'-[2-(2-methoxyphenyl)acetyl]benzohydrazide
CID 24645288
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-[5-(4-methylphenyl)tetrazol-2-yl]acetate
CID 55426867
[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 30366631
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 8627616

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The IUPAC name of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate (CID 30367441) is [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate.
What is the SMILES notation for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The canonical SMILES for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is COc1ccc(C(=O)NNC(=O)COC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1OC.
What is the InChIKey of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
The InChIKey is KJCXYALITMDWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7/c1-26-22(30)15-7-5-4-6-14(15)16(25-26)11-20(28)33-12-19(27)23-24-21(29)13-8-9-17(31-2)18(10-13)32-3/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,29).
What are the key properties of [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate?
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate has a molecular weight of 454.44 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate is sourced from PubChem (CID 30367441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).