[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C25H18N2O7 — CID 46789927

IUPAC[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N2O7/c1-12(24(30)27-13-6-9-18-19(10-13)33-11-32-18)34-25(31)17-8-7-16-20(21(17)26)23(29)15-5-3-2-4-14(15)22(16)28/h2-10,12H,11,26H2,1H3,(H,27,30)
InChIKeyLNJDUXXCRBLIEX-UHFFFAOYSA-N
MW458.43 g/mol
LogP2.96
Rot. Bonds4

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46789927) has the molecular formula C25H18N2O7 and a molecular weight of 458.43 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID46789927
Molecular FormulaC25H18N2O7
Molecular Weight458.43 g/mol
Exact Mass458.11
IUPAC Name[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N2O7/c1-12(24(30)27-13-6-9-18-19(10-13)33-11-32-18)34-25(31)17-8-7-16-20(21(17)26)23(29)15-5-3-2-4-14(15)22(16)28/h2-10,12H,11,26H2,1H3,(H,27,30)
InChIKeyLNJDUXXCRBLIEX-UHFFFAOYSA-N
XLogP2.96
TPSA134.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
[1-(3-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55319065
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16539428
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926434
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-anilinobenzoate
CID 7857692
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2544003
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 2543999
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596833
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786181
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786179

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 46789927) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LNJDUXXCRBLIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O7/c1-12(24(30)27-13-6-9-18-19(10-13)33-11-32-18)34-25(31)17-8-7-16-20(21(17)26)23(29)15-5-3-2-4-14(15)22(16)28/h2-10,12H,11,26H2,1H3,(H,27,30).
What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 458.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46789927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).