[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

C28H20N2O7 — CID 55373850

IUPAC[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O7/c1-15(37-28(36)16-9-11-17(12-10-16)30-22(31)13-14-23(30)32)27(35)29-21-8-4-7-20-24(21)26(34)19-6-3-2-5-18(19)25(20)33/h2-12,15H,13-14H2,1H3,(H,29,35)
InChIKeyCDLOUGHBKUKVLP-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.30
Rot. Bonds5

About [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate

[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (PubChem CID 55373850) has the molecular formula C28H20N2O7 and a molecular weight of 496.48 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
PubChem CID55373850
Molecular FormulaC28H20N2O7
Molecular Weight496.48 g/mol
Exact Mass496.13
IUPAC Name[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H20N2O7/c1-15(37-28(36)16-9-11-17(12-10-16)30-22(31)13-14-23(30)32)27(35)29-21-8-4-7-20-24(21)26(34)19-6-3-2-5-18(19)25(20)33/h2-12,15H,13-14H2,1H3,(H,29,35)
InChIKeyCDLOUGHBKUKVLP-UHFFFAOYSA-N
XLogP3.30
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731783
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 55404079
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8731909
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 46687766
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903908
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-methyl-3-sulfamoylbenzoate
CID 55568043
[(2S)-1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 51903892
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 55372469
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55644643
[(2S)-1-amino-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204222
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The IUPAC name of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate (CID 55373850) is [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
The InChIKey is CDLOUGHBKUKVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O7/c1-15(37-28(36)16-9-11-17(12-10-16)30-22(31)13-14-23(30)32)27(35)29-21-8-4-7-20-24(21)26(34)19-6-3-2-5-18(19)25(20)33/h2-12,15H,13-14H2,1H3,(H,29,35).
What are the key properties of [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate?
[1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate has a molecular weight of 496.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 55373850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).