[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C24H24N2O5 — CID 46675301

IUPAC[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C24H24N2O5/c1-13-9-11-26(12-10-13)23(29)14(2)31-24(30)18-8-7-17-19(20(18)25)22(28)16-6-4-3-5-15(16)21(17)27/h3-8,13-14H,9-12,25H2,1-2H3
InChIKeyWSWXJQPTZBMWNZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP2.85
Rot. Bonds3

About [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46675301) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID46675301
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC1CCN(C(=O)C(C)OC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C24H24N2O5/c1-13-9-11-26(12-10-13)23(29)14(2)31-24(30)18-8-7-17-19(20(18)25)22(28)16-6-4-3-5-15(16)21(17)27/h3-8,13-14H,9-12,25H2,1-2H3
InChIKeyWSWXJQPTZBMWNZ-UHFFFAOYSA-N
XLogP2.85
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18080328
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 16539428
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18079015
[1-(2-acetylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 55417993
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 7414672
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 2-amino-5-nitrobenzoate
CID 25356620
2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 23738645
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46789927
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46619841
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 18079053
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819171
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-amino-3-methylbenzoate
CID 60730477

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 46675301) is [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC1CCN(C(=O)C(C)OC(=O)c2ccc3c(c2N)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WSWXJQPTZBMWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-13-9-11-26(12-10-13)23(29)14(2)31-24(30)18-8-7-17-19(20(18)25)22(28)16-6-4-3-5-15(16)21(17)27/h3-8,13-14H,9-12,25H2,1-2H3.
What are the key properties of [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46675301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).