4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C20H23N3O2 — CID 135393505

IUPAC4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
InChIKeyWFOUOZGIXDMUJU-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.61
Rot. Bonds4

About 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 135393505) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID135393505
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1ccc(C#N)cc1
InChIInChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3
InChIKeyWFOUOZGIXDMUJU-UHFFFAOYSA-N
XLogP2.61
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 135393505) is 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is Cc1cc(C(=O)CN2CCC(O)CC2)c(C)n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is WFOUOZGIXDMUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-14-11-19(20(25)13-22-9-7-18(24)8-10-22)15(2)23(14)17-5-3-16(12-21)4-6-17/h3-6,11,18,24H,7-10,13H2,1-2H3.
What are the key properties of 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 337.42 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxypiperidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 135393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).