[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

C28H19N3O6 — CID 42971479

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H19N3O6/c32-24(16-37-28(36)23-12-13-25(33)31(30-23)15-17-6-2-1-3-7-17)29-18-10-11-21-22(14-18)27(35)20-9-5-4-8-19(20)26(21)34/h1-14H,15-16H2,(H,29,32)
InChIKeyOVZQLEIXDBBNJZ-UHFFFAOYSA-N
MW493.48 g/mol
LogP2.86
Rot. Bonds6

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (PubChem CID 42971479) has the molecular formula C28H19N3O6 and a molecular weight of 493.48 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
PubChem CID42971479
Molecular FormulaC28H19N3O6
Molecular Weight493.48 g/mol
Exact Mass493.13
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H19N3O6/c32-24(16-37-28(36)23-12-13-25(33)31(30-23)15-17-6-2-1-3-7-17)29-18-10-11-21-22(14-18)27(35)20-9-5-4-8-19(20)26(21)34/h1-14H,15-16H2,(H,29,32)
InChIKeyOVZQLEIXDBBNJZ-UHFFFAOYSA-N
XLogP2.86
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate with MolForge

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Related Compounds

[2-(4-chloroanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 8891681
[2-(4-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313682
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 24686250
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 29313714
[2-(butylamino)-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 2645322
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 32799796
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 41102378
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 16610854
[2-[(2-ethoxycarbonyl-5-phenylthiophen-3-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 3911504

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate (CID 42971479) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is O=C(COC(=O)c1ccc(=O)n(Cc2ccccc2)n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
The InChIKey is OVZQLEIXDBBNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O6/c32-24(16-37-28(36)23-12-13-25(33)31(30-23)15-17-6-2-1-3-7-17)29-18-10-11-21-22(14-18)27(35)20-9-5-4-8-19(20)26(21)34/h1-14H,15-16H2,(H,29,32).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate has a molecular weight of 493.48 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 42971479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).