1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one

C21H31N3O3 — CID 95211661

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

1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (PubChem CID 95211661) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• PubChem CID: 95211661
• Molecular Formula: C21H31N3O3
• Molecular Weight: 373.50 g/mol
• Exact Mass: 373.24
• IUPAC Name: 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(O)CC3)nc2)C1
• InChI: InChI=1S/C21H31N3O3/c1-15(2)12-19(26)17-4-3-9-24(14-17)21(27)16-5-6-20(22-13-16)23-10-7-18(25)8-11-23/h5-6,13,15,17-18,25H,3-4,7-12,14H2,1-2H3/t17-/m0/s1
• InChIKey: ALSWHROPFLUUIW-KRWDZBQOSA-N
• XLogP: 2.51
• TPSA: 73.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.50
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one (CID 95211661) is 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is CC(C)CC(=O)[C@H]1CCCN(C(=O)c2ccc(N3CCC(O)CC3)nc2)C1.

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

The InChIKey is ALSWHROPFLUUIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-15(2)12-19(26)17-4-3-9-24(14-17)21(27)16-5-6-20(22-13-16)23-10-7-18(25)8-11-23/h5-6,13,15,17-18,25H,3-4,7-12,14H2,1-2H3/t17-/m0/s1.

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

1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one has a molecular weight of 373.50 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-1-[6-(4-hydroxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-3-yl]-3-methylbutan-1-one is sourced from PubChem (CID 95211661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).