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

C24H26N2O3 — CID 16737509

IUPAC1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1
InChIInChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28)
InChIKeyUUONBZVZZSPSJA-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.06
Rot. Bonds5

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

1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (PubChem CID 16737509) has the molecular formula C24H26N2O3 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
PubChem CID16737509
Molecular FormulaC24H26N2O3
Molecular Weight390.48 g/mol
Exact Mass390.19
IUPAC Name1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1
InChIInChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28)
InChIKeyUUONBZVZZSPSJA-UHFFFAOYSA-N
XLogP5.06
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid (CID 16737509) is 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3cc4cc(C5CCCCC5)ccc4o3)nc2)C1.
What is the InChIKey of 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UUONBZVZZSPSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3/c27-24(28)20-14-26(15-20)13-16-6-8-21(25-12-16)23-11-19-10-18(7-9-22(19)29-23)17-4-2-1-3-5-17/h6-12,17,20H,1-5,13-15H2,(H,27,28).
What are the key properties of 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid?
1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(5-cyclohexyl-1-benzofuran-2-yl)-3-pyridinyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 16737509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).