1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C23H28N2O3 — CID 56751009

IUPAC1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3CO)nc2)C1
InChIInChI=1S/C23H28N2O3/c1-16(2)12-22(27)18-7-5-11-25(14-18)23(28)17-9-10-21(24-13-17)20-8-4-3-6-19(20)15-26/h3-4,6,8-10,13,16,18,26H,5,7,11-12,14-15H2,1-2H3
InChIKeyXYECOPVZAZEJPY-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.71
Rot. Bonds6

About 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 56751009) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
PubChem CID56751009
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3CO)nc2)C1
InChIInChI=1S/C23H28N2O3/c1-16(2)12-22(27)18-7-5-11-25(14-18)23(28)17-9-10-21(24-13-17)20-8-4-3-6-19(20)15-26/h3-4,6,8-10,13,16,18,26H,5,7,11-12,14-15H2,1-2H3
InChIKeyXYECOPVZAZEJPY-UHFFFAOYSA-N
XLogP3.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[6-(2-fluorophenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56738190
3-methyl-1-[(3S)-1-(6-pyrrolidin-1-ylpyridine-3-carbonyl)piperidin-3-yl]butan-1-one
CID 95194229
1-[1-[6-(3-chlorophenyl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56759520
1-[1-[6-(1-benzofuran-2-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56741654
1-[(3R)-1-[6-[4-(aminomethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95486329
1-[(3R)-1-[6-(2-hydroxyethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95208350
1-[(3S)-1-[6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95229059
1-[(3R)-1-[6-(1,3-benzodioxol-5-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95219285
3-methyl-1-[(3S)-1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]butan-1-one
CID 95206981
1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95211661
1-[(3S)-1-[6-(dicyclopropylmethylamino)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 95215289
1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
CID 56744128

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 56751009) is 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3CO)nc2)C1.
What is the InChIKey of 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?
The InChIKey is XYECOPVZAZEJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-16(2)12-22(27)18-7-5-11-25(14-18)23(28)17-9-10-21(24-13-17)20-8-4-3-6-19(20)15-26/h3-4,6,8-10,13,16,18,26H,5,7,11-12,14-15H2,1-2H3.
What are the key properties of 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?
1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-[2-(hydroxymethyl)phenyl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 56751009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).