1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

C25H22N2O3 — CID 16737344

IUPAC1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1
InChIInChI=1S/C25H22N2O3/c28-25(29)21-15-27(16-21)14-19-6-8-22(26-13-19)24-12-20-11-18(7-9-23(20)30-24)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,28,29)
InChIKeySGFJGQSNKDQNDI-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.60
Rot. Bonds6

About 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid

1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737344) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737344
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1
InChIInChI=1S/C25H22N2O3/c28-25(29)21-15-27(16-21)14-19-6-8-22(26-13-19)24-12-20-11-18(7-9-23(20)30-24)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,28,29)
InChIKeySGFJGQSNKDQNDI-UHFFFAOYSA-N
XLogP4.60
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 16737344) is 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(Cc5ccccc5)ccc4o3)nc2)C1.
What is the InChIKey of 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is SGFJGQSNKDQNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-25(29)21-15-27(16-21)14-19-6-8-22(26-13-19)24-12-20-11-18(7-9-23(20)30-24)10-17-4-2-1-3-5-17/h1-9,11-13,21H,10,14-16H2,(H,28,29).
What are the key properties of 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-benzyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).