1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one

C17H30N3O3+ — CID 9463067

IUPAC1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H29N3O3/c21-16-6-2-1-3-7-20(16)14-17(22)19-10-8-18(9-11-19)13-15-5-4-12-23-15/h15H,1-14H2/p+1/t15-/m0/s1
InChIKeyGMWYVTQLWJXFPH-HNNXBMFYSA-O
MW324.45 g/mol
LogP-0.70
Rot. Bonds4

About 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one

1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one (PubChem CID 9463067) has the molecular formula C17H30N3O3+ and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
PubChem CID9463067
Molecular FormulaC17H30N3O3+
Molecular Weight324.45 g/mol
Exact Mass324.23
IUPAC Name1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one
SMILESO=C(CN1CCCCCC1=O)N1CC[NH+](C[C@@H]2CCCO2)CC1
InChIInChI=1S/C17H29N3O3/c21-16-6-2-1-3-7-20(16)14-17(22)19-10-8-18(9-11-19)13-15-5-4-12-23-15/h15H,1-14H2/p+1/t15-/m0/s1
InChIKeyGMWYVTQLWJXFPH-HNNXBMFYSA-O
XLogP-0.70
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one
CID 54878752
1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]piperidin-2-one
CID 62024110
1-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 9463990
1-[2-oxo-2-[(2S)-2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl]piperidin-2-one
CID 97268610
1-(2-oxo-2-piperazin-1-ylethyl)piperidin-2-one
CID 28824712
1-[2-[4-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]azepan-2-one;hydrochloride
CID 119544452
1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-4-carboxamide
CID 110689906
1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carbohydrazide
CID 63578835
3-(1,3-benzoxazol-2-yl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]propan-1-one
CID 9120126
1-[2-oxo-2-(3-pyrrolidin-1-ylazepan-1-yl)ethyl]azocan-2-one
CID 56783393
1-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]piperidin-2-one
CID 110689775
4-hydroxy-1-[2-(2-oxoazocan-1-yl)acetyl]piperidine-4-carboxylic acid
CID 119251297

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one (CID 9463067) is 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one is O=C(CN1CCCCCC1=O)N1CC[NH+](C[C@@H]2CCCO2)CC1.
What is the InChIKey of 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one?
The InChIKey is GMWYVTQLWJXFPH-HNNXBMFYSA-O. The full InChI is InChI=1S/C17H29N3O3/c21-16-6-2-1-3-7-20(16)14-17(22)19-10-8-18(9-11-19)13-15-5-4-12-23-15/h15H,1-14H2/p+1/t15-/m0/s1.
What are the key properties of 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one?
1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one has a molecular weight of 324.45 g/mol, XLogP of -0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-4-ium-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 9463067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).