[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone

C16H26N4O2 — CID 129329501

IUPAC[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone
SMILESCCN1CCN(C(=O)[C@@H]2OCC[C@H]2C)C[C@H]1c1nccn1C
InChIInChI=1S/C16H26N4O2/c1-4-19-8-9-20(16(21)14-12(2)5-10-22-14)11-13(19)15-17-6-7-18(15)3/h6-7,12-14H,4-5,8-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyFQNCSKASZCISTN-HZSPNIEDSA-N
MW306.41 g/mol
LogP1.05
Rot. Bonds3

About [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone

[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone (PubChem CID 129329501) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone
PubChem CID129329501
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone
SMILESCCN1CCN(C(=O)[C@@H]2OCC[C@H]2C)C[C@H]1c1nccn1C
InChIInChI=1S/C16H26N4O2/c1-4-19-8-9-20(16(21)14-12(2)5-10-22-14)11-13(19)15-17-6-7-18(15)3/h6-7,12-14H,4-5,8-11H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyFQNCSKASZCISTN-HZSPNIEDSA-N
XLogP1.05
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone?
The IUPAC name of [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone (CID 129329501) is [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone.
What is the SMILES notation for [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone?
The canonical SMILES for [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone is CCN1CCN(C(=O)[C@@H]2OCC[C@H]2C)C[C@H]1c1nccn1C.
What is the InChIKey of [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone?
The InChIKey is FQNCSKASZCISTN-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-19-8-9-20(16(21)14-12(2)5-10-22-14)11-13(19)15-17-6-7-18(15)3/h6-7,12-14H,4-5,8-11H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone?
[(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone has a molecular weight of 306.41 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-ethyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-[(2R,3R)-3-methyloxolan-2-yl]methanone is sourced from PubChem (CID 129329501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).