1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone

C17H27N5O3 — CID 110123347

IUPAC1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)CC1
InChIInChI=1S/C17H27N5O3/c1-14(23)21-11-9-20(10-12-21)13-17(25)3-2-7-22(8-4-17)16(24)15-18-5-6-19-15/h5-6,25H,2-4,7-13H2,1H3,(H,18,19)
InChIKeyCDSQFOATSFZEOR-UHFFFAOYSA-N
MW349.44 g/mol
LogP-0.07
Rot. Bonds3

About 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 110123347) has the molecular formula C17H27N5O3 and a molecular weight of 349.44 g/mol. Its IUPAC name is 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID110123347
Molecular FormulaC17H27N5O3
Molecular Weight349.44 g/mol
Exact Mass349.21
IUPAC Name1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)CC1
InChIInChI=1S/C17H27N5O3/c1-14(23)21-11-9-20(10-12-21)13-17(25)3-2-7-22(8-4-17)16(24)15-18-5-6-19-15/h5-6,25H,2-4,7-13H2,1H3,(H,18,19)
InChIKeyCDSQFOATSFZEOR-UHFFFAOYSA-N
XLogP-0.07
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

N-[4-[(4S)-4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 124973054
[4-hydroxy-4-[[(4-methoxyphenyl)methyl-methylamino]methyl]azepan-1-yl]-(1H-imidazol-2-yl)methanone
CID 110123350
4-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-4-oxobutanoic acid
CID 110109075
[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidin-1-yl]-(1H-imidazol-2-yl)methanone
CID 56747203
ethyl 4-(1H-imidazole-2-carbonyl)piperazine-1-carboxylate
CID 110466563
N-[1-[[4-hydroxy-1-(1H-imidazole-5-carbonyl)azepan-4-yl]methyl]piperidin-4-yl]acetamide
CID 110112053
(5-tert-butyl-1H-pyrazol-3-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110109059
N-[2-[4-[(4-acetylpiperazin-1-yl)methyl]-4-hydroxyazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 110123164
[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 110098110
4-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepane-1-carbonyl]-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
CID 155902922
[(4S)-4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 124958860
1H-imidazol-2-yl-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
CID 175064388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone (CID 110123347) is 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(CC2(O)CCCN(C(=O)c3ncc[nH]3)CC2)CC1.
What is the InChIKey of 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is CDSQFOATSFZEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3/c1-14(23)21-11-9-20(10-12-21)13-17(25)3-2-7-22(8-4-17)16(24)15-18-5-6-19-15/h5-6,25H,2-4,7-13H2,1H3,(H,18,19).
What are the key properties of 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 349.44 g/mol, XLogP of -0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-hydroxy-1-(1H-imidazole-2-carbonyl)azepan-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 110123347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).