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

C24H28N4O3 — CID 70833911

IUPAC6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIInChI=1S/C24H28N4O3/c1-16-11-22(26-13-19(16)12-25)23(29)14-28-9-7-27(8-10-28)6-5-18-3-4-20-21(17(18)2)15-31-24(20)30/h3-4,11,13,23,29H,5-10,14-15H2,1-2H3
InChIKeyMCXIUNNKRICYFJ-UHFFFAOYSA-N
MW420.51 g/mol
LogP2.13
Rot. Bonds6

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

6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile (PubChem CID 70833911) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 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]-4-methylpyridine-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]-4-methylpyridine-3-carbonitrile
PubChem CID70833911
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIInChI=1S/C24H28N4O3/c1-16-11-22(26-13-19(16)12-25)23(29)14-28-9-7-27(8-10-28)6-5-18-3-4-20-21(17(18)2)15-31-24(20)30/h3-4,11,13,23,29H,5-10,14-15H2,1-2H3
InChIKeyMCXIUNNKRICYFJ-UHFFFAOYSA-N
XLogP2.13
TPSA89.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.13
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]-4-methylpyridine-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]-4-methylpyridine-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]-4-methylpyridine-3-carbonitrile (CID 70833911) is 6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-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]-4-methylpyridine-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]-4-methylpyridine-3-carbonitrile is Cc1cc(C(O)CN2CCN(CCc3ccc4c(c3C)COC4=O)CC2)ncc1C#N.
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]-4-methylpyridine-3-carbonitrile?
The InChIKey is MCXIUNNKRICYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-16-11-22(26-13-19(16)12-25)23(29)14-28-9-7-27(8-10-28)6-5-18-3-4-20-21(17(18)2)15-31-24(20)30/h3-4,11,13,23,29H,5-10,14-15H2,1-2H3.
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]-4-methylpyridine-3-carbonitrile?
6-[1-hydroxy-2-[4-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-methylpyridine-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 2.13, 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]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 70833911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).