[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate

C13H22INO3 — CID 10808683

IUPAC[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(C)CC1C(O)CC/C=C/[123I]
InChIInChI=1S/C13H22INO3/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3/b7-4+/i14-4
InChIKeyXNVRIHDDXPCBLW-FTPYYIKZSA-N
MW363.23 g/mol
LogP1.96
Rot. Bonds5

About [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate

[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 10808683) has the molecular formula C13H22INO3 and a molecular weight of 363.23 g/mol. Its IUPAC name is [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID10808683
Molecular FormulaC13H22INO3
Molecular Weight363.23 g/mol
Exact Mass363.07
IUPAC Name[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC1CCN(C)CC1C(O)CC/C=C/[123I]
InChIInChI=1S/C13H22INO3/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3/b7-4+/i14-4
InChIKeyXNVRIHDDXPCBLW-FTPYYIKZSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate;2,2,2-trifluoroacetaldehyde
CID 159985937
[3-[(E)-1-hydroxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10499179
[3-[(E)-5-(123I)iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10501544
[3-[(E)-5-iodo-1-(methoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10597722
[3-(1-Methoxypent-4-enyl)-1-methylpiperidin-4-yl] acetate
CID 18674800
[3-[(E)-1-acetyloxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674803
[3-[(E)-1-hydroxy-4-tributylstannylbut-3-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674806
[3-[(E)-5-iodo-1-methoxypent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674807
[3-[(E)-1-methoxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674816
[3-[(E)-1-acetyloxy-5-iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674819
[3-[(E)-5-iodo-1-(2-methoxyethoxymethoxy)pent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674824
[3-[(E)-1-hydroxy-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 18674826

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 10808683) is [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate is CC(=O)OC1CCN(C)CC1C(O)CC/C=C/[123I].
What is the InChIKey of [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is XNVRIHDDXPCBLW-FTPYYIKZSA-N. The full InChI is InChI=1S/C13H22INO3/c1-10(16)18-13-6-8-15(2)9-11(13)12(17)5-3-4-7-14/h4,7,11-13,17H,3,5-6,8-9H2,1-2H3/b7-4+/i14-4.
What are the key properties of [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 363.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 10808683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).