[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate

C25H17N3O5 — CID 27560755

IUPAC[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1ccn2cc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nc2c1
InChIInChI=1S/C25H17N3O5/c1-14-8-9-28-12-20(27-21(28)10-14)25(32)33-13-22(29)26-15-6-7-18-19(11-15)24(31)17-5-3-2-4-16(17)23(18)30/h2-12H,13H2,1H3,(H,26,29)
InChIKeyCWMCHHDMZUVLAR-UHFFFAOYSA-N
MW439.43 g/mol
LogP3.21
Rot. Bonds4

About [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 27560755) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
PubChem CID27560755
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC Name[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
SMILESCc1ccn2cc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nc2c1
InChIInChI=1S/C25H17N3O5/c1-14-8-9-28-12-20(27-21(28)10-14)25(32)33-13-22(29)26-15-6-7-18-19(11-15)24(31)17-5-3-2-4-16(17)23(18)30/h2-12H,13H2,1H3,(H,26,29)
InChIKeyCWMCHHDMZUVLAR-UHFFFAOYSA-N
XLogP3.21
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40510204
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40520208
[2-(4-bromo-3-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247028
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734631
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 4226974
[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 27560770
[2-(3-chloroanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226356
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7226358
[2-(2-bromo-4-methylanilino)-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7247065
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 42971479
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] imidazo[1,2-a]pyridine-2-carboxylate
CID 7587755
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 4855145

Frequently Asked Questions

What is the IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate (CID 27560755) is [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate is Cc1ccn2cc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)nc2c1.
What is the InChIKey of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is CWMCHHDMZUVLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O5/c1-14-8-9-28-12-20(27-21(28)10-14)25(32)33-13-22(29)26-15-6-7-18-19(11-15)24(31)17-5-3-2-4-16(17)23(18)30/h2-12H,13H2,1H3,(H,26,29).
What are the key properties of [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate?
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 439.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 27560755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).