1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C22H33N3O4 — CID 56744128

About 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 56744128) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 56744128
• Molecular Formula: C22H33N3O4
• Molecular Weight: 403.52 g/mol
• Exact Mass: 403.25
• IUPAC Name: 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)C1CCCN(C(=O)c2ccc(N3CCC(O)(CO)CC3)nc2)C1
• InChI: InChI=1S/C22H33N3O4/c1-16(2)12-19(27)18-4-3-9-25(14-18)21(28)17-5-6-20(23-13-17)24-10-7-22(29,15-26)8-11-24/h5-6,13,16,18,26,29H,3-4,7-12,14-15H2,1-2H3
• InChIKey: LYWIUKQSBZDNKY-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.52
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 56744128) is 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

What is the SMILES notation for 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)C1CCCN(C(=O)c2ccc(N3CCC(O)(CO)CC3)nc2)C1.

What is the InChIKey of 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

The InChIKey is LYWIUKQSBZDNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-16(2)12-19(27)18-4-3-9-25(14-18)21(28)17-5-6-20(23-13-17)24-10-7-22(29,15-26)8-11-24/h5-6,13,16,18,26,29H,3-4,7-12,14-15H2,1-2H3.

What are the key properties of 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one?

1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 403.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 56744128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).