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

C15H24INO4 — CID 59033115

IUPAC[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C15H24INO4/c1-11(18)20-14(6-4-5-8-16)13-10-17(3)9-7-15(13)21-12(2)19/h5,8,13-15H,4,6-7,9-10H2,1-3H3/b8-5+/i16-4
InChIKeyILFQLSLUQCDFHF-XNVJMEAFSA-N
MW405.27 g/mol
LogP2.53
Rot. Bonds6

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

[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate (PubChem CID 59033115) has the molecular formula C15H24INO4 and a molecular weight of 405.27 g/mol. Its IUPAC name is [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate.

Molecular Properties

Compound Name[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
PubChem CID59033115
Molecular FormulaC15H24INO4
Molecular Weight405.27 g/mol
Exact Mass405.08
IUPAC Name[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
SMILESCC(=O)OC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O
InChIInChI=1S/C15H24INO4/c1-11(18)20-14(6-4-5-8-16)13-10-17(3)9-7-15(13)21-12(2)19/h5,8,13-15H,4,6-7,9-10H2,1-3H3/b8-5+/i16-4
InChIKeyILFQLSLUQCDFHF-XNVJMEAFSA-N
XLogP2.53
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(E)-1-(methoxymethoxy)-5-tributylstannylpent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10674636
[3-[(E)-1-hydroxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate
CID 10808683
[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)-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

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The IUPAC name of [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate (CID 59033115) is [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate.
What is the SMILES notation for [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The canonical SMILES for [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate is CC(=O)OC(CC/C=C/[123I])C1CN(C)CCC1OC(C)=O.
What is the InChIKey of [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
The InChIKey is ILFQLSLUQCDFHF-XNVJMEAFSA-N. The full InChI is InChI=1S/C15H24INO4/c1-11(18)20-14(6-4-5-8-16)13-10-17(3)9-7-15(13)21-12(2)19/h5,8,13-15H,4,6-7,9-10H2,1-3H3/b8-5+/i16-4.
What are the key properties of [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate?
[3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate has a molecular weight of 405.27 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-1-acetyloxy-5-(123I)iodopent-4-enyl]-1-methylpiperidin-4-yl] acetate is sourced from PubChem (CID 59033115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).