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

C22H15N3O6 — CID 55734631

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)ccc1=O
InChIInChI=1S/C22H15N3O6/c1-25-19(27)9-8-17(24-25)22(30)31-11-18(26)23-12-6-7-15-16(10-12)21(29)14-5-3-2-4-13(14)20(15)28/h2-10H,11H2,1H3,(H,23,26)
InChIKeyAYYRPAFWIFTAQJ-UHFFFAOYSA-N
MW417.38 g/mol
LogP1.35
Rot. Bonds4

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

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55734631) has the molecular formula C22H15N3O6 and a molecular weight of 417.38 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55734631
Molecular FormulaC22H15N3O6
Molecular Weight417.38 g/mol
Exact Mass417.10
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)ccc1=O
InChIInChI=1S/C22H15N3O6/c1-25-19(27)9-8-17(24-25)22(30)31-11-18(26)23-12-6-7-15-16(10-12)21(29)14-5-3-2-4-13(14)20(15)28/h2-10H,11H2,1H3,(H,23,26)
InChIKeyAYYRPAFWIFTAQJ-UHFFFAOYSA-N
XLogP1.35
TPSA124.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
[2-(2-bromoanilino)-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734600
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 27560755
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 32799796
N-(9,10-dioxoanthracen-2-yl)propanamide
CID 2871272
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 43024245
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 16530409
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 4802665
(2-anilino-2-oxoethyl) 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080248
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 5100922

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate (CID 55734631) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)ccc1=O.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is AYYRPAFWIFTAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O6/c1-25-19(27)9-8-17(24-25)22(30)31-11-18(26)23-12-6-7-15-16(10-12)21(29)14-5-3-2-4-13(14)20(15)28/h2-10H,11H2,1H3,(H,23,26).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 417.38 g/mol, XLogP of 1.35, 4 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-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).