4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one

C14H19NO5 — CID 90253466

IUPAC4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one
SMILESO=C(CCc1cccnc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO5/c16-10(4-3-9-2-1-5-15-7-9)6-12-14(19)13(18)11(17)8-20-12/h1-2,5,7,11-14,17-19H,3-4,6,8H2/t11-,12?,13+,14+/m1/s1
InChIKeyHLYLAXMCGAVKFX-KRCVMZOZSA-N
MW281.31 g/mol
LogP-0.55
Rot. Bonds5

About 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one

4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one (PubChem CID 90253466) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one.

Molecular Properties

Compound Name4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one
PubChem CID90253466
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one
SMILESO=C(CCc1cccnc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H19NO5/c16-10(4-3-9-2-1-5-15-7-9)6-12-14(19)13(18)11(17)8-20-12/h1-2,5,7,11-14,17-19H,3-4,6,8H2/t11-,12?,13+,14+/m1/s1
InChIKeyHLYLAXMCGAVKFX-KRCVMZOZSA-N
XLogP-0.55
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one with MolForge

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Related Compounds

N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyridin-3-ylpropanamide
CID 154822153
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
1-(oxolan-3-yl)-3-pyridin-3-ylpropan-1-one
CID 105099703
N-(4-hydroxycyclohexyl)-N-methyl-3-pyridin-3-ylpropanamide
CID 115277440
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
1-pyridin-3-ylhept-6-yn-3-one
CID 105100705
1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
CID 23355088
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
5-methyl-1-pyridin-3-ylheptan-3-one
CID 105091617

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one?
The IUPAC name of 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one (CID 90253466) is 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one.
What is the SMILES notation for 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one?
The canonical SMILES for 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one is O=C(CCc1cccnc1)CC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one?
The InChIKey is HLYLAXMCGAVKFX-KRCVMZOZSA-N. The full InChI is InChI=1S/C14H19NO5/c16-10(4-3-9-2-1-5-15-7-9)6-12-14(19)13(18)11(17)8-20-12/h1-2,5,7,11-14,17-19H,3-4,6,8H2/t11-,12?,13+,14+/m1/s1.
What are the key properties of 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one?
4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one has a molecular weight of 281.31 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyridin-3-yl-1-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]butan-2-one is sourced from PubChem (CID 90253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).