6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile

C23H26N4O3 — CID 70833664

IUPAC6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c(CCN2CCN(CC(O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O3/c1-16-18(3-4-19-20(16)15-30-23(19)29)6-7-26-8-10-27(11-9-26)14-22(28)21-5-2-17(12-24)13-25-21/h2-5,13,22,28H,6-11,14-15H2,1H3
InChIKeyUFDOILMXNZEZCO-UHFFFAOYSA-N
MW406.49 g/mol
LogP1.83
Rot. Bonds6

About 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile

6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 70833664) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
PubChem CID70833664
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile
SMILESCc1c(CCN2CCN(CC(O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIInChI=1S/C23H26N4O3/c1-16-18(3-4-19-20(16)15-30-23(19)29)6-7-26-8-10-27(11-9-26)14-22(28)21-5-2-17(12-24)13-25-21/h2-5,13,22,28H,6-11,14-15H2,1H3
InChIKeyUFDOILMXNZEZCO-UHFFFAOYSA-N
XLogP1.83
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile 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 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile (CID 70833664) is 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile is Cc1c(CCN2CCN(CC(O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O.
What is the InChIKey of 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
The InChIKey is UFDOILMXNZEZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-18(3-4-19-20(16)15-30-23(19)29)6-7-26-8-10-27(11-9-26)14-22(28)21-5-2-17(12-24)13-25-21/h2-5,13,22,28H,6-11,14-15H2,1H3.
What are the key properties of 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile?
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 406.49 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 70833664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).