1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one

C16H27N3O3 — CID 95211859

IUPAC1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCCN1CCN(C(=O)CCN2CCCCCC2=O)[C@@H](C)C1=O
InChIInChI=1S/C16H27N3O3/c1-3-17-11-12-19(13(2)16(17)22)15(21)8-10-18-9-6-4-5-7-14(18)20/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyXPAUCFOOGLIBDZ-ZDUSSCGKSA-N
MW309.41 g/mol
LogP0.86
Rot. Bonds4

About 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one

1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one (PubChem CID 95211859) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
PubChem CID95211859
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one
SMILESCCN1CCN(C(=O)CCN2CCCCCC2=O)[C@@H](C)C1=O
InChIInChI=1S/C16H27N3O3/c1-3-17-11-12-19(13(2)16(17)22)15(21)8-10-18-9-6-4-5-7-14(18)20/h13H,3-12H2,1-2H3/t13-/m0/s1
InChIKeyXPAUCFOOGLIBDZ-ZDUSSCGKSA-N
XLogP0.86
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-ethyl-2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]azepan-2-one
CID 56752959
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
1-[3-[(8R)-8-methyl-2-(3-methylbutyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]-3-oxopropyl]azepan-2-one
CID 164692128
1-[3-[(1R)-7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]azepan-2-one
CID 125160342
1-[3-[2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]-3-oxopropyl]azepan-2-one
CID 131940846
(2S,4S)-4-amino-1-[3-(2-oxoazepan-1-yl)propanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 56714545
1-[3-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 119596981
1-[3-[6,6-bis(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]-3-oxopropyl]azepan-2-one
CID 137345775
1-[3-[4-(2-methylprop-2-enyl)piperazin-1-yl]-3-oxopropyl]piperidin-2-one
CID 131906919
1-decylazepan-2-one;1-dodecylazepan-2-one;ethyl 2-(2-oxoazepan-1-yl)acetate;ethyl 3-(2-oxoazepan-1-yl)propanoate;1-hexylazepan-2-one;1-octylazepan-2-one
CID 158138432
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
3-ethyl-1-[3-(2-oxoazepan-1-yl)propanoyl]piperidine-3-carboxylic acid
CID 86283490

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one (CID 95211859) is 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one is CCN1CCN(C(=O)CCN2CCCCCC2=O)[C@@H](C)C1=O.
What is the InChIKey of 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is XPAUCFOOGLIBDZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-3-17-11-12-19(13(2)16(17)22)15(21)8-10-18-9-6-4-5-7-14(18)20/h13H,3-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one?
1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 309.41 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2S)-4-ethyl-2-methyl-3-oxopiperazin-1-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 95211859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).