4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one

C21H28N2O6 — CID 54677224

IUPAC4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one
SMILESCc1cc(O)c(C2(c3c(O)cc(C)n(CCO)c3=O)CCCC2)c(=O)n1CCO
InChIInChI=1S/C21H28N2O6/c1-13-11-15(26)17(19(28)22(13)7-9-24)21(5-3-4-6-21)18-16(27)12-14(2)23(8-10-25)20(18)29/h11-12,24-27H,3-10H2,1-2H3
InChIKeySXHPXLQTLZZGPQ-UHFFFAOYSA-N
MW404.46 g/mol
LogP0.88
Rot. Bonds6

About 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one

4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one (PubChem CID 54677224) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one
PubChem CID54677224
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one
SMILESCc1cc(O)c(C2(c3c(O)cc(C)n(CCO)c3=O)CCCC2)c(=O)n1CCO
InChIInChI=1S/C21H28N2O6/c1-13-11-15(26)17(19(28)22(13)7-9-24)21(5-3-4-6-21)18-16(27)12-14(2)23(8-10-25)20(18)29/h11-12,24-27H,3-10H2,1-2H3
InChIKeySXHPXLQTLZZGPQ-UHFFFAOYSA-N
XLogP0.88
TPSA124.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one?
The IUPAC name of 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one (CID 54677224) is 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one.
What is the SMILES notation for 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one?
The canonical SMILES for 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one is Cc1cc(O)c(C2(c3c(O)cc(C)n(CCO)c3=O)CCCC2)c(=O)n1CCO.
What is the InChIKey of 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one?
The InChIKey is SXHPXLQTLZZGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13-11-15(26)17(19(28)22(13)7-9-24)21(5-3-4-6-21)18-16(27)12-14(2)23(8-10-25)20(18)29/h11-12,24-27H,3-10H2,1-2H3.
What are the key properties of 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one?
4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one has a molecular weight of 404.46 g/mol, XLogP of 0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-(2-hydroxyethyl)-3-[1-[4-hydroxy-1-(2-hydroxyethyl)-6-methyl-2-oxo-3-pyridinyl]cyclopentyl]-6-methylpyridin-2-one is sourced from PubChem (CID 54677224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).