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1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone

C17H26N4O4 — CID 162791042

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2C3COC(O3)C(n3ccnc3C)C2O)CC1
InChIInChI=1S/C17H26N4O4/c1-10-18-5-8-21(10)15-16(23)14(13-9-24-17(15)25-13)19-12-3-6-20(7-4-12)11(2)22/h5,8,12-17,19,23H,3-4,6-7,9H2,1-2H3
InChIKeyCDVGBEUEHLLHFX-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.18
Rot. Bonds3

About 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone

1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 162791042) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone
PubChem CID162791042
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(NC2C3COC(O3)C(n3ccnc3C)C2O)CC1
InChIInChI=1S/C17H26N4O4/c1-10-18-5-8-21(10)15-16(23)14(13-9-24-17(15)25-13)19-12-3-6-20(7-4-12)11(2)22/h5,8,12-17,19,23H,3-4,6-7,9H2,1-2H3
InChIKeyCDVGBEUEHLLHFX-UHFFFAOYSA-N
XLogP-0.18
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone (CID 162791042) is 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(NC2C3COC(O3)C(n3ccnc3C)C2O)CC1.
What is the InChIKey of 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is CDVGBEUEHLLHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-10-18-5-8-21(10)15-16(23)14(13-9-24-17(15)25-13)19-12-3-6-20(7-4-12)11(2)22/h5,8,12-17,19,23H,3-4,6-7,9H2,1-2H3.
What are the key properties of 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-hydroxy-4-(2-methylimidazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 162791042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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