[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate

C26H23N3O3 — CID 27012435

IUPAC[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23N3O3/c30-24(29-15-13-28(14-16-29)23-11-5-6-12-27-23)18-32-26(31)25-21-9-3-1-7-19(21)17-20-8-2-4-10-22(20)25/h1-12,17H,13-16,18H2
InChIKeyHUJQSUUJYJFKLO-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.89
Rot. Bonds4

About [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate

[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate (PubChem CID 27012435) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
PubChem CID27012435
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C26H23N3O3/c30-24(29-15-13-28(14-16-29)23-11-5-6-12-27-23)18-32-26(31)25-21-9-3-1-7-19(21)17-20-8-2-4-10-22(20)25/h1-12,17H,13-16,18H2
InChIKeyHUJQSUUJYJFKLO-UHFFFAOYSA-N
XLogP3.89
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromonaphthalen-2-yl)oxy-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 1300877
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-(2,4-dimethylphenyl)quinoline-4-carboxylate
CID 16570188
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 2-hydroxy-4-methoxybenzoate
CID 18157810
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16610704
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] 3-phenylfuran-2-carboxylate
CID 38212425
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
2-(4-chlorophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 719964
1,2-bis(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 2813993
2-hydroxyethyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 79346353
4-amino-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 22692257

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate?
The IUPAC name of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate (CID 27012435) is [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate is O=C(OCC(=O)N1CCN(c2ccccn2)CC1)c1c2ccccc2cc2ccccc12.
What is the InChIKey of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate?
The InChIKey is HUJQSUUJYJFKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c30-24(29-15-13-28(14-16-29)23-11-5-6-12-27-23)18-32-26(31)25-21-9-3-1-7-19(21)17-20-8-2-4-10-22(20)25/h1-12,17H,13-16,18H2.
What are the key properties of [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate?
[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl] anthracene-9-carboxylate is sourced from PubChem (CID 27012435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).