N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

C₂₁H₃₂N₄O₄ — CID 124963059

About N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide

N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 124963059) has the molecular formula C₂₁H₃₂N₄O₄ and a molecular weight of 404.51 g/mol. Its IUPAC name is N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
• PubChem CID: 124963059
• Molecular Formula: C₂₁H₃₂N₄O₄
• Molecular Weight: 404.51 g/mol
• Exact Mass: 404.24
• IUPAC Name: N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
• SMILES: COc1ncccc1C(=O)N1CCC[C@@](O)(CN2CCC(NC(C)=O)CC2)CC1
• InChI: InChI=1S/C21H32N4O4/c1-16(26)23-17-6-12-24(13-7-17)15-21(28)8-4-11-25(14-9-21)20(27)18-5-3-10-22-19(18)29-2/h3,5,10,17,28H,4,6-9,11-15H2,1-2H3,(H,23,26)/t21-/m0/s1
• InChIKey: HNJIRTPOORNHBX-NRFANRHFSA-N
• XLogP: 1.05
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.51
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?

The IUPAC name of N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide (CID 124963059) is N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide.

What is the SMILES notation for N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?

The canonical SMILES for N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is COc1ncccc1C(=O)N1CCC[C@@](O)(CN2CCC(NC(C)=O)CC2)CC1.

What is the InChIKey of N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?

The InChIKey is HNJIRTPOORNHBX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H32N4O4/c1-16(26)23-17-6-12-24(13-7-17)15-21(28)8-4-11-25(14-9-21)20(27)18-5-3-10-22-19(18)29-2/h3,5,10,17,28H,4,6-9,11-15H2,1-2H3,(H,23,26)/t21-/m0/s1.

What are the key properties of N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide?

N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 404.51 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 124963059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 124963059 — identifiers, structure, computed properties (public domain)

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