4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile

C26H22N4O3 — CID 164620510

IUPAC4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22N4O3/c27-13-17-4-6-18(7-5-17)23-11-25-20(14-29-9-8-21(28)15-29)16-33-26(25)12-24(23)19-2-1-3-22(10-19)30(31)32/h1-7,10-12,16,21H,8-9,14-15,28H2
InChIKeyXYRHFIZNXGOROH-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.08
Rot. Bonds5

About 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile

4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile (PubChem CID 164620510) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile
PubChem CID164620510
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H22N4O3/c27-13-17-4-6-18(7-5-17)23-11-25-20(14-29-9-8-21(28)15-29)16-33-26(25)12-24(23)19-2-1-3-22(10-19)30(31)32/h1-7,10-12,16,21H,8-9,14-15,28H2
InChIKeyXYRHFIZNXGOROH-UHFFFAOYSA-N
XLogP5.08
TPSA109.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile 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-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile?
The IUPAC name of 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile (CID 164620510) is 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile is N#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile?
The InChIKey is XYRHFIZNXGOROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3/c27-13-17-4-6-18(7-5-17)23-11-25-20(14-29-9-8-21(28)15-29)16-33-26(25)12-24(23)19-2-1-3-22(10-19)30(31)32/h1-7,10-12,16,21H,8-9,14-15,28H2.
What are the key properties of 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile?
4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile has a molecular weight of 438.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-aminopyrrolidin-1-yl)methyl]-6-(3-nitrophenyl)-1-benzofuran-5-yl]benzonitrile is sourced from PubChem (CID 164620510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).