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

C21H32N4O4 — CID 124963059

IUPACN-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ncccc1C(=O)N1CCC[C@@](O)(CN2CCC(NC(C)=O)CC2)CC1
InChIInChI=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
InChIKeyHNJIRTPOORNHBX-NRFANRHFSA-N
MW404.51 g/mol
LogP1.05
Rot. Bonds5

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 NameN-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
PubChem CID124963059
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC NameN-[1-[[(4S)-4-hydroxy-1-(2-methoxypyridine-3-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
SMILESCOc1ncccc1C(=O)N1CCC[C@@](O)(CN2CCC(NC(C)=O)CC2)CC1
InChIInChI=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
InChIKeyHNJIRTPOORNHBX-NRFANRHFSA-N
XLogP1.05
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).