3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one

C25H26N2O5 — CID 161207418

IUPAC3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one
SMILESCC[C@H]1O[C@@H](c2ccncc2CC(=O)c2c[nH]cc(-c3ccccc3)c2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26N2O5/c1-2-22-25(31)21(29)11-23(32-22)17-8-9-26-12-16(17)10-20(28)19-14-27-13-18(24(19)30)15-6-4-3-5-7-15/h3-9,12-14,21-23,25,29,31H,2,10-11H2,1H3,(H,27,30)/t21-,22-,23-,25+/m1/s1
InChIKeyUVUGDHMVZGLKRL-WBJOIXBTSA-N
MW434.49 g/mol
LogP2.82
Rot. Bonds6

About 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one

3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one (PubChem CID 161207418) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one
PubChem CID161207418
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one
SMILESCC[C@H]1O[C@@H](c2ccncc2CC(=O)c2c[nH]cc(-c3ccccc3)c2=O)C[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H26N2O5/c1-2-22-25(31)21(29)11-23(32-22)17-8-9-26-12-16(17)10-20(28)19-14-27-13-18(24(19)30)15-6-4-3-5-7-15/h3-9,12-14,21-23,25,29,31H,2,10-11H2,1H3,(H,27,30)/t21-,22-,23-,25+/m1/s1
InChIKeyUVUGDHMVZGLKRL-WBJOIXBTSA-N
XLogP2.82
TPSA112.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one?
The IUPAC name of 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one (CID 161207418) is 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one?
The canonical SMILES for 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one is CC[C@H]1O[C@@H](c2ccncc2CC(=O)c2c[nH]cc(-c3ccccc3)c2=O)C[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one?
The InChIKey is UVUGDHMVZGLKRL-WBJOIXBTSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-2-22-25(31)21(29)11-23(32-22)17-8-9-26-12-16(17)10-20(28)19-14-27-13-18(24(19)30)15-6-4-3-5-7-15/h3-9,12-14,21-23,25,29,31H,2,10-11H2,1H3,(H,27,30)/t21-,22-,23-,25+/m1/s1.
What are the key properties of 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one?
3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one has a molecular weight of 434.49 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(2R,4R,5S,6R)-6-ethyl-4,5-dihydroxyoxan-2-yl]-3-pyridinyl]acetyl]-5-phenyl-1H-pyridin-4-one is sourced from PubChem (CID 161207418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).