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

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

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

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Related Compounds

1-[4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-cyclohexylurea
CID 74419405
4-(2-methylimidazol-1-yl)-2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162790992
1-[4-[(3aS,5S,6S,7aR)-5-hydroxy-6-(2-methylimidazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]piperidin-1-yl]ethanone
CID 171155865
1-[4-(cyclopentylamino)piperidin-1-yl]ethanone
CID 43222863
1-[4-[3-hydroxy-2-[(2-hydroxy-4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperazin-1-yl]ethanone
CID 74577164
(1S)-2-(2-methylimidazol-1-yl)cyclohexan-1-ol
CID 126846257
2-[(1-acetylpiperidin-4-yl)carbamoyl]pyridine-3-carboxylic acid
CID 63616571
N-(1-acetylpiperidin-4-yl)acetamide
CID 23402928
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-phenylurea
CID 162797093
1-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 90533655
1-[4-(1-pyridin-4-ylethylamino)piperidin-1-yl]ethanone
CID 43223802
N-[(1S,2R,3S,4R,5R)-3-hydroxy-2-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 10428580

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).