[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

C23H21NO5 — CID 7969917

IUPAC[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C23H21NO5/c1-14-6-5-11-24(12-14)19(25)13-29-23(28)18-10-4-9-17-20(18)22(27)16-8-3-2-7-15(16)21(17)26/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1
InChIKeyOSSGUYMOVKXZCF-AWEZNQCLSA-N
MW391.42 g/mol
LogP2.88
Rot. Bonds3

About [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (PubChem CID 7969917) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.

Molecular Properties

Compound Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
PubChem CID7969917
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
SMILESC[C@H]1CCCN(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C23H21NO5/c1-14-6-5-11-24(12-14)19(25)13-29-23(28)18-10-4-9-17-20(18)22(27)16-8-3-2-7-15(16)21(17)26/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1
InChIKeyOSSGUYMOVKXZCF-AWEZNQCLSA-N
XLogP2.88
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate with MolForge

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Related Compounds

[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7427415
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7840667
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 46639537
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 4878205
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzoate
CID 16507428
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 23860033
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596245
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenoxypyridine-3-carboxylate
CID 55355379
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methylbenzoate
CID 2401543
[2-(methylamino)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 7969695
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 18080738

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The IUPAC name of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate (CID 7969917) is [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate.
What is the SMILES notation for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The canonical SMILES for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is C[C@H]1CCCN(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)C1.
What is the InChIKey of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
The InChIKey is OSSGUYMOVKXZCF-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21NO5/c1-14-6-5-11-24(12-14)19(25)13-29-23(28)18-10-4-9-17-20(18)22(27)16-8-3-2-7-15(16)21(17)26/h2-4,7-10,14H,5-6,11-13H2,1H3/t14-/m0/s1.
What are the key properties of [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate?
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate is sourced from PubChem (CID 7969917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).