3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid

C18H18IN3O4 — CID 122610707

IUPAC3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(C(=O)C2CN(C(=O)O)C2)c2cnccc2I)cc1
InChIInChI=1S/C18H18IN3O4/c1-26-14-4-2-12(3-5-14)9-22(16-8-20-7-6-15(16)19)17(23)13-10-21(11-13)18(24)25/h2-8,13H,9-11H2,1H3,(H,24,25)
InChIKeyKGXUGWRWUSUBPW-UHFFFAOYSA-N
MW467.26 g/mol
LogP2.84
Rot. Bonds5

About 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid

3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid (PubChem CID 122610707) has the molecular formula C18H18IN3O4 and a molecular weight of 467.26 g/mol. Its IUPAC name is 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid
PubChem CID122610707
Molecular FormulaC18H18IN3O4
Molecular Weight467.26 g/mol
Exact Mass467.03
IUPAC Name3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid
SMILESCOc1ccc(CN(C(=O)C2CN(C(=O)O)C2)c2cnccc2I)cc1
InChIInChI=1S/C18H18IN3O4/c1-26-14-4-2-12(3-5-14)9-22(16-8-20-7-6-15(16)19)17(23)13-10-21(11-13)18(24)25/h2-8,13H,9-11H2,1H3,(H,24,25)
InChIKeyKGXUGWRWUSUBPW-UHFFFAOYSA-N
XLogP2.84
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.26
LogP ≤ 52.84
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 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid (CID 122610707) is 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid is COc1ccc(CN(C(=O)C2CN(C(=O)O)C2)c2cnccc2I)cc1.
What is the InChIKey of 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid?
The InChIKey is KGXUGWRWUSUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18IN3O4/c1-26-14-4-2-12(3-5-14)9-22(16-8-20-7-6-15(16)19)17(23)13-10-21(11-13)18(24)25/h2-8,13H,9-11H2,1H3,(H,24,25).
What are the key properties of 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid?
3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid has a molecular weight of 467.26 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 122610707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).