1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione

C15H20N2O3 — CID 110633263

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(CO)C1)c1cccnc1
InChIInChI=1S/C15H20N2O3/c18-11-12-3-2-8-17(10-12)15(20)6-5-14(19)13-4-1-7-16-9-13/h1,4,7,9,12,18H,2-3,5-6,8,10-11H2
InChIKeyZWDGJOAMYVHRMR-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.28
Rot. Bonds5

About 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione

1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione (PubChem CID 110633263) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
PubChem CID110633263
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CCCC(CO)C1)c1cccnc1
InChIInChI=1S/C15H20N2O3/c18-11-12-3-2-8-17(10-12)15(20)6-5-14(19)13-4-1-7-16-9-13/h1,4,7,9,12,18H,2-3,5-6,8,10-11H2
InChIKeyZWDGJOAMYVHRMR-UHFFFAOYSA-N
XLogP1.28
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylmorpholin-4-yl)-4-pyridin-3-ylbutane-1,4-dione
CID 110631390
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126
1-(4-methylpiperazin-1-yl)-3-[1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 45210346
2-hydroxy-1-[(3R)-3-(pyridin-3-ylmethyl)piperidin-1-yl]ethanone
CID 95841872
4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoic acid
CID 93204224
1-pyridin-3-yl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 22925185
1-(4-fluorophenyl)-4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]butane-1,4-dione
CID 70722359
1-[3-(methylaminomethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 78981202
[(3S)-3-(2-phenylethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 26392215
2-cycloheptyl-1-pyridin-3-ylethanone
CID 114963158
benzyl 4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-4-oxobutanoate
CID 142526870

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione (CID 110633263) is 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione is O=C(CCC(=O)N1CCCC(CO)C1)c1cccnc1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
The InChIKey is ZWDGJOAMYVHRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-11-12-3-2-8-17(10-12)15(20)6-5-14(19)13-4-1-7-16-9-13/h1,4,7,9,12,18H,2-3,5-6,8,10-11H2.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione?
1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione has a molecular weight of 276.34 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-4-pyridin-3-ylbutane-1,4-dione is sourced from PubChem (CID 110633263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).