dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

C23H27N3O7 — CID 24773363

IUPACdimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1
InChIInChI=1S/C23H27N3O7/c1-31-22(29)17-19(15-7-3-5-9-24-15)26(11-13-33-14-12-27)20(16-8-4-6-10-25-16)18(21(17)28)23(30)32-2/h3-10,17-20,27H,11-14H2,1-2H3/t17?,18?,19-,20+
InChIKeyASRYRKNQKDQFPJ-KHSMEXAKSA-N
MW457.48 g/mol
LogP0.73
Rot. Bonds9

About dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate

dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (PubChem CID 24773363) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
PubChem CID24773363
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Namedimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1
InChIInChI=1S/C23H27N3O7/c1-31-22(29)17-19(15-7-3-5-9-24-15)26(11-13-33-14-12-27)20(16-8-4-6-10-25-16)18(21(17)28)23(30)32-2/h3-10,17-20,27H,11-14H2,1-2H3/t17?,18?,19-,20+
InChIKeyASRYRKNQKDQFPJ-KHSMEXAKSA-N
XLogP0.73
TPSA128.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate (CID 24773363) is dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@H](c2ccccn2)N(CCOCCO)[C@@H]1c1ccccn1.
What is the InChIKey of dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
The InChIKey is ASRYRKNQKDQFPJ-KHSMEXAKSA-N. The full InChI is InChI=1S/C23H27N3O7/c1-31-22(29)17-19(15-7-3-5-9-24-15)26(11-13-33-14-12-27)20(16-8-4-6-10-25-16)18(21(17)28)23(30)32-2/h3-10,17-20,27H,11-14H2,1-2H3/t17?,18?,19-,20+.
What are the key properties of dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate?
dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate has a molecular weight of 457.48 g/mol, XLogP of 0.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24773363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).