3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

C21H26N4O2 — CID 46933089

IUPAC3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIInChI=1S/C21H26N4O2/c1-21(2,20(26)27)15-23-9-11-24(12-10-23)18-13-16-5-3-4-6-17(16)14-25-8-7-22-19(18)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyVVGXLRREHSRFOF-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.47
Rot. Bonds4

About 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid

3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (PubChem CID 46933089) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
PubChem CID46933089
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O
InChIInChI=1S/C21H26N4O2/c1-21(2,20(26)27)15-23-9-11-24(12-10-23)18-13-16-5-3-4-6-17(16)14-25-8-7-22-19(18)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,27)
InChIKeyVVGXLRREHSRFOF-UHFFFAOYSA-N
XLogP2.47
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic 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 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid (CID 46933089) is 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is CC(C)(CN1CCN(C2=Cc3ccccc3Cn3ccnc32)CC1)C(=O)O.
What is the InChIKey of 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
The InChIKey is VVGXLRREHSRFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-21(2,20(26)27)15-23-9-11-24(12-10-23)18-13-16-5-3-4-6-17(16)14-25-8-7-22-19(18)25/h3-8,13H,9-12,14-15H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid?
3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid has a molecular weight of 366.47 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10H-imidazo[1,2-b][2]benzazepin-4-yl)piperazin-1-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 46933089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).