1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

C24H26N2O3 — CID 16737345

IUPAC1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1
InChIInChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28)
InChIKeyQTTFXOIJPBIYRF-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.61
Rot. Bonds5

About 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737345) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737345
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1
InChIInChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28)
InChIKeyQTTFXOIJPBIYRF-UHFFFAOYSA-N
XLogP4.61
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 16737345) is 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(N5CCCCC5)ccc4o3)cc2)C1.
What is the InChIKey of 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QTTFXOIJPBIYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-24(28)20-15-25(16-20)14-17-4-6-18(7-5-17)23-13-19-12-21(8-9-22(19)29-23)26-10-2-1-3-11-26/h4-9,12-13,20H,1-3,10-11,14-16H2,(H,27,28).
What are the key properties of 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-piperidin-1-yl-1-benzofuran-2-yl)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).