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

C24H28N4O5 — CID 122188569

IUPAC6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIInChI=1S/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/m0/s1/i2D3
InChIKeyQZUKGDYPSXQBSQ-XEDFETBMSA-N
MW455.53 g/mol
LogP1.33
Rot. Bonds8

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

6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile (PubChem CID 122188569) has the molecular formula C24H28N4O5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile
PubChem CID122188569
Molecular FormulaC24H28N4O5
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Name6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile
SMILES[2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIInChI=1S/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/m0/s1/i2D3
InChIKeyQZUKGDYPSXQBSQ-XEDFETBMSA-N
XLogP1.33
TPSA119.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)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-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile?
The IUPAC name of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile (CID 122188569) is 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile.
What is the SMILES notation for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile?
The canonical SMILES for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile is [2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N.
What is the InChIKey of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile?
The InChIKey is QZUKGDYPSXQBSQ-XEDFETBMSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/m0/s1/i2D3.
What are the key properties of 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile?
6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile has a molecular weight of 455.53 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-[4-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]piperazin-1-yl]ethyl]-4-(trideuteriomethoxy)pyridine-3-carbonitrile is sourced from PubChem (CID 122188569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).