1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide

C26H23N3O3 — CID 42623694

IUPAC1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H23N3O3/c27-24(28)19-7-10-22-21(16-19)26(17-31-22)12-14-29(15-13-26)25(30)23-11-9-20(32-23)8-6-18-4-2-1-3-5-18/h1-5,7,9-11,16H,12-15,17H2,(H3,27,28)
InChIKeyOJGSPCBXGFHXQJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.53
Rot. Bonds2

About 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide

1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide (PubChem CID 42623694) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide.

Molecular Properties

Compound Name1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide
PubChem CID42623694
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H23N3O3/c27-24(28)19-7-10-22-21(16-19)26(17-31-22)12-14-29(15-13-26)25(30)23-11-9-20(32-23)8-6-18-4-2-1-3-5-18/h1-5,7,9-11,16H,12-15,17H2,(H3,27,28)
InChIKeyOJGSPCBXGFHXQJ-UHFFFAOYSA-N
XLogP3.53
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide 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 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide?
The IUPAC name of 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide (CID 42623694) is 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide.
What is the SMILES notation for 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide?
The canonical SMILES for 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2.
What is the InChIKey of 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide?
The InChIKey is OJGSPCBXGFHXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O3/c27-24(28)19-7-10-22-21(16-19)26(17-31-22)12-14-29(15-13-26)25(30)23-11-9-20(32-23)8-6-18-4-2-1-3-5-18/h1-5,7,9-11,16H,12-15,17H2,(H3,27,28).
What are the key properties of 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide?
1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide has a molecular weight of 425.49 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-carboximidamide is sourced from PubChem (CID 42623694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).