[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

C23H17N3O5 — CID 42972971

IUPAC[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cn1
InChIInChI=1S/C23H17N3O5/c1-12-10-25-19(11-24-12)23(30)31-13(2)22(29)26-14-7-8-17-18(9-14)21(28)16-6-4-3-5-15(16)20(17)27/h3-11,13H,1-2H3,(H,26,29)
InChIKeyHGEVKJLQJOBKSJ-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.74
Rot. Bonds4

About [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate

[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (PubChem CID 42972971) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
PubChem CID42972971
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cn1
InChIInChI=1S/C23H17N3O5/c1-12-10-25-19(11-24-12)23(30)31-13(2)22(29)26-14-7-8-17-18(9-14)21(28)16-6-4-3-5-15(16)20(17)27/h3-11,13H,1-2H3,(H,26,29)
InChIKeyHGEVKJLQJOBKSJ-UHFFFAOYSA-N
XLogP2.74
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 18078044
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950097
[(2R)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950162
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950114
[(2R)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 5-methylpyrazine-2-carboxylate
CID 7950100
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2,5-dimethylfuran-3-carboxylate
CID 8861064
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 41296538
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] cyclopentanecarboxylate
CID 7717600
[(2R)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 3-methylbut-2-enoate
CID 8759898
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] butanoate
CID 7796781
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 2-methoxyacetate
CID 8018793
[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 25347081

Frequently Asked Questions

What is the IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate (CID 42972971) is [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OC(C)C(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cn1.
What is the InChIKey of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
The InChIKey is HGEVKJLQJOBKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-12-10-25-19(11-24-12)23(30)31-13(2)22(29)26-14-7-8-17-18(9-14)21(28)16-6-4-3-5-15(16)20(17)27/h3-11,13H,1-2H3,(H,26,29).
What are the key properties of [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate?
[1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 42972971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).