4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile

C26H29N3O2 — CID 153386886

IUPAC4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C26H29N3O2/c1-4-22-9-5-18(2)28(22)15-26(30)25-13-24(12-8-21-16-31-17-21)29(19(25)3)23-10-6-20(14-27)7-11-23/h6-7,10-11,13,18,21-22H,4-5,9,15-17H2,1-3H3
InChIKeyRZEHSHDHUXCXKY-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.10
Rot. Bonds5

About 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile

4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile (PubChem CID 153386886) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
PubChem CID153386886
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile
SMILESCCC1CCC(C)N1CC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C
InChIInChI=1S/C26H29N3O2/c1-4-22-9-5-18(2)28(22)15-26(30)25-13-24(12-8-21-16-31-17-21)29(19(25)3)23-10-6-20(14-27)7-11-23/h6-7,10-11,13,18,21-22H,4-5,9,15-17H2,1-3H3
InChIKeyRZEHSHDHUXCXKY-UHFFFAOYSA-N
XLogP4.10
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-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-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile (CID 153386886) is 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile is CCC1CCC(C)N1CC(=O)c1cc(C#CC2COC2)n(-c2ccc(C#N)cc2)c1C.
What is the InChIKey of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
The InChIKey is RZEHSHDHUXCXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-4-22-9-5-18(2)28(22)15-26(30)25-13-24(12-8-21-16-31-17-21)29(19(25)3)23-10-6-20(14-27)7-11-23/h6-7,10-11,13,18,21-22H,4-5,9,15-17H2,1-3H3.
What are the key properties of 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile?
4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile has a molecular weight of 415.54 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-ethyl-5-methylpyrrolidin-1-yl)acetyl]-2-methyl-5-[2-(oxetan-3-yl)ethynyl]pyrrol-1-yl]benzonitrile is sourced from PubChem (CID 153386886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).