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

C26H25N2O3+ — CID 44629611

IUPAC[1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium
SMILES[NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2/p+1
InChIKeyYKTUSHSSKIWDRY-UHFFFAOYSA-O
MW413.50 g/mol
LogP2.99
Rot. Bonds2

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

[1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium (PubChem CID 44629611) has the molecular formula C26H25N2O3+ and a molecular weight of 413.50 g/mol. Its IUPAC name is [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium.

Molecular Properties

Compound Name[1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium
PubChem CID44629611
Molecular FormulaC26H25N2O3+
Molecular Weight413.50 g/mol
Exact Mass413.19
IUPAC Name[1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium
SMILES[NH3+]Cc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC1)CO2
InChIInChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2/p+1
InChIKeyYKTUSHSSKIWDRY-UHFFFAOYSA-O
XLogP2.99
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium?
The IUPAC name of [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium (CID 44629611) is [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium.
What is the SMILES notation for [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium?
The canonical SMILES for [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium is [NH3+]Cc1ccc2c(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-yl]methylazanium?
The InChIKey is YKTUSHSSKIWDRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N2O3/c27-17-20-7-10-23-22(16-20)26(18-30-23)12-14-28(15-13-26)25(29)24-11-9-21(31-24)8-6-19-4-2-1-3-5-19/h1-5,7,9-11,16H,12-15,17-18,27H2/p+1.
What are the key properties of [1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium?
[1'-[5-(2-phenylethynyl)furan-2-carbonyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylazanium has a molecular weight of 413.50 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-yl]methylazanium is sourced from PubChem (CID 44629611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).