4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid

C17H23IN2O4 — CID 123657475

IUPAC4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1
InChIInChI=1S/C17H23IN2O4/c18-15-11-19-8-5-16(15)24-13-3-1-12(2-4-13)23-14-6-9-20(10-7-14)17(21)22/h5,8,11-14H,1-4,6-7,9-10H2,(H,21,22)
InChIKeyUTSPQAQKFFYWHK-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.54
Rot. Bonds4

About 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid

4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid (PubChem CID 123657475) has the molecular formula C17H23IN2O4 and a molecular weight of 446.29 g/mol. Its IUPAC name is 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
PubChem CID123657475
Molecular FormulaC17H23IN2O4
Molecular Weight446.29 g/mol
Exact Mass446.07
IUPAC Name4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1
InChIInChI=1S/C17H23IN2O4/c18-15-11-19-8-5-16(15)24-13-3-1-12(2-4-13)23-14-6-9-20(10-7-14)17(21)22/h5,8,11-14H,1-4,6-7,9-10H2,(H,21,22)
InChIKeyUTSPQAQKFFYWHK-UHFFFAOYSA-N
XLogP3.54
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid (CID 123657475) is 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid is O=C(O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1.
What is the InChIKey of 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The InChIKey is UTSPQAQKFFYWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN2O4/c18-15-11-19-8-5-16(15)24-13-3-1-12(2-4-13)23-14-6-9-20(10-7-14)17(21)22/h5,8,11-14H,1-4,6-7,9-10H2,(H,21,22).
What are the key properties of 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid has a molecular weight of 446.29 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 123657475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).