4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid

C19H23N3O3 — CID 153223509

IUPAC4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
SMILESCc1noc(C2CC3(CCN(Cc4ccc(C(=O)O)cc4)CC3)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-20-17(25-21-13)16-10-19(11-16)6-8-22(9-7-19)12-14-2-4-15(5-3-14)18(23)24/h2-5,16H,6-12H2,1H3,(H,23,24)
InChIKeyWODIKMHCZAJUTB-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.24
Rot. Bonds4

About 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid (PubChem CID 153223509) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
PubChem CID153223509
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid
SMILESCc1noc(C2CC3(CCN(Cc4ccc(C(=O)O)cc4)CC3)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-20-17(25-21-13)16-10-19(11-16)6-8-22(9-7-19)12-14-2-4-15(5-3-14)18(23)24/h2-5,16H,6-12H2,1H3,(H,23,24)
InChIKeyWODIKMHCZAJUTB-UHFFFAOYSA-N
XLogP3.24
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid (CID 153223509) is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid is Cc1noc(C2CC3(CCN(Cc4ccc(C(=O)O)cc4)CC3)C2)n1.
What is the InChIKey of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid?
The InChIKey is WODIKMHCZAJUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-20-17(25-21-13)16-10-19(11-16)6-8-22(9-7-19)12-14-2-4-15(5-3-14)18(23)24/h2-5,16H,6-12H2,1H3,(H,23,24).
What are the key properties of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid?
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid has a molecular weight of 341.41 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)-7-azaspiro[3.5]nonan-7-yl]methyl]benzoic acid is sourced from PubChem (CID 153223509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).